2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride

C94H114Cl8IN5O14 — CID 158850256

IUPAC2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCCCC(O)C1=O.CC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCCCCC1=O.Cl.Clc1ccccc1I.NC1(c2ccccc2Cl)CCCCC(O)C1=O.NC1(c2ccccc2Cl)CCCCCC1=O.O=C1CCCCCC1(c1ccccc1Cl)[N+](=O)[O-].O=C1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C18H24ClNO4.C18H24ClNO3.C13H14ClNO3.C13H16ClNO2.C13H16ClNO.C13H15ClO.C6H4ClI.ClH/c1-17(2,3)24-16(23)20-18(12-8-4-5-9-13(12)19)11-7-6-10-14(21)15(18)22;1-17(2,3)23-16(22)20-18(12-8-4-5-11-15(18)21)13-9-6-7-10-14(13)19;14-11-7-4-3-6-10(11)13(15(17)18)9-5-1-2-8-12(13)16;14-10-6-2-1-5-9(10)13(15)8-4-3-7-11(16)12(13)17;14-11-7-4-3-6-10(11)13(15)9-5-1-2-8-12(13)16;14-12-8-5-4-6-10(12)11-7-2-1-3-9-13(11)15;7-5-3-1-2-4-6(5)8;/h4-5,8-9,14,21H,6-7,10-11H2,1-3H3,(H,20,23);6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,20,22);3-4,6-7H,1-2,5,8-9H2;1-2,5-6,11,16H,3-4,7-8,15H2;3-4,6-7H,1-2,5,8-9,15H2;4-6,8,11H,1-3,7,9H2;1-4H;1H
InChIKeyKCDZMGDMOSEABB-UHFFFAOYSA-N
MW1948.49 g/mol
LogP23.85
Rot. Bonds9

About 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride

2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride (PubChem CID 158850256) has the molecular formula C94H114Cl8IN5O14 and a molecular weight of 1948.49 g/mol. Its IUPAC name is 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride
PubChem CID158850256
Molecular FormulaC94H114Cl8IN5O14
Molecular Weight1948.49 g/mol
Exact Mass1943.49
IUPAC Name2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride
SMILESCC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCCCC(O)C1=O.CC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCCCCC1=O.Cl.Clc1ccccc1I.NC1(c2ccccc2Cl)CCCCC(O)C1=O.NC1(c2ccccc2Cl)CCCCCC1=O.O=C1CCCCCC1(c1ccccc1Cl)[N+](=O)[O-].O=C1CCCCCC1c1ccccc1Cl
InChIInChI=1S/C18H24ClNO4.C18H24ClNO3.C13H14ClNO3.C13H16ClNO2.C13H16ClNO.C13H15ClO.C6H4ClI.ClH/c1-17(2,3)24-16(23)20-18(12-8-4-5-9-13(12)19)11-7-6-10-14(21)15(18)22;1-17(2,3)23-16(22)20-18(12-8-4-5-11-15(18)21)13-9-6-7-10-14(13)19;14-11-7-4-3-6-10(11)13(15(17)18)9-5-1-2-8-12(13)16;14-10-6-2-1-5-9(10)13(15)8-4-3-7-11(16)12(13)17;14-11-7-4-3-6-10(11)13(15)9-5-1-2-8-12(13)16;14-12-8-5-4-6-10(12)11-7-2-1-3-9-13(11)15;7-5-3-1-2-4-6(5)8;/h4-5,8-9,14,21H,6-7,10-11H2,1-3H3,(H,20,23);6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,20,22);3-4,6-7H,1-2,5,8-9H2;1-2,5-6,11,16H,3-4,7-8,15H2;3-4,6-7H,1-2,5,8-9,15H2;4-6,8,11H,1-3,7,9H2;1-4H;1H
InChIKeyKCDZMGDMOSEABB-UHFFFAOYSA-N
XLogP23.85
TPSA314.72 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001948.49
LogP ≤ 523.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamate
CID 146605293
2-amino-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;1-bromo-2,3,5-trifluorobenzene;tert-butyl N-[2-oxo-1-(2,3,5-trifluorophenyl)cyclohexyl]carbamate;2-nitro-2-(2,3,5-trifluorophenyl)cyclohexan-1-one;2-(2,3,5-trifluorophenyl)cyclohexan-1-ol;2-(2,3,5-trifluorophenyl)cyclohexan-1-one
CID 159978802
methyl N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]carbamate
CID 153325940
tert-butyl N-[(1R,4R)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 138976932
tert-butyl N-[(1R,4S)-1-(2-chlorophenyl)-4-hydroxy-2-oxocyclohexyl]carbamate
CID 169028242
tert-butyl N-[1-(2-chlorophenyl)-3-methoxy-2-oxocyclohexyl]carbamate
CID 166069954
(2R)-2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;2-amino-2-(2-fluoro-3-methylphenyl)cyclohexan-1-one;tert-butyl N-[(1R)-1-(2-fluoro-3-methylphenyl)-2-oxocyclohexyl]carbamate;cis-(2R,6R)-2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;trans-(2S,6R)-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
CID 158308361
[(1S,3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclohexyl] 4-nitrobenzoate
CID 130471248
[(1R,3S)-1-(2-chlorophenyl)-3-hydroxy-2-oxocyclohexyl]carbamic acid
CID 138596675
tert-butyl N-[(1R,5S)-1-(2-chlorophenyl)-5-hydroxy-2-oxocyclohex-3-en-1-yl]carbamate
CID 138977677
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]acetamide
CID 91753398
tert-butyl N-[1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-2-oxocyclohexyl]carbamate
CID 139573687

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride?
The IUPAC name of 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride (CID 158850256) is 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride?
The canonical SMILES for 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride is CC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCCCC(O)C1=O.CC(C)(C)OC(=O)NC1(c2ccccc2Cl)CCCCCC1=O.Cl.Clc1ccccc1I.NC1(c2ccccc2Cl)CCCCC(O)C1=O.NC1(c2ccccc2Cl)CCCCCC1=O.O=C1CCCCCC1(c1ccccc1Cl)[N+](=O)[O-].O=C1CCCCCC1c1ccccc1Cl.
What is the InChIKey of 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride?
The InChIKey is KCDZMGDMOSEABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4.C18H24ClNO3.C13H14ClNO3.C13H16ClNO2.C13H16ClNO.C13H15ClO.C6H4ClI.ClH/c1-17(2,3)24-16(23)20-18(12-8-4-5-9-13(12)19)11-7-6-10-14(21)15(18)22;1-17(2,3)23-16(22)20-18(12-8-4-5-11-15(18)21)13-9-6-7-10-14(13)19;14-11-7-4-3-6-10(11)13(15(17)18)9-5-1-2-8-12(13)16;14-10-6-2-1-5-9(10)13(15)8-4-3-7-11(16)12(13)17;14-11-7-4-3-6-10(11)13(15)9-5-1-2-8-12(13)16;14-12-8-5-4-6-10(12)11-7-2-1-3-9-13(11)15;7-5-3-1-2-4-6(5)8;/h4-5,8-9,14,21H,6-7,10-11H2,1-3H3,(H,20,23);6-7,9-10H,4-5,8,11-12H2,1-3H3,(H,20,22);3-4,6-7H,1-2,5,8-9H2;1-2,5-6,11,16H,3-4,7-8,15H2;3-4,6-7H,1-2,5,8-9,15H2;4-6,8,11H,1-3,7,9H2;1-4H;1H.
What are the key properties of 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride?
2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride has a molecular weight of 1948.49 g/mol, XLogP of 23.85, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-chlorophenyl)cycloheptan-1-one;2-amino-2-(2-chlorophenyl)-7-hydroxycycloheptan-1-one;tert-butyl N-[1-(2-chlorophenyl)-3-hydroxy-2-oxocycloheptyl]carbamate;tert-butyl N-[1-(2-chlorophenyl)-2-oxocycloheptyl]carbamate;1-chloro-2-iodobenzene;2-(2-chlorophenyl)cycloheptan-1-one;2-(2-chlorophenyl)-2-nitrocycloheptan-1-one;hydrochloride is sourced from PubChem (CID 158850256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).