trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide

C15H19ClN4O4 — CID 96540285

IUPACtrans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide
SMILESNC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H19ClN4O4/c16-11-8-9(20(23)24)6-7-13(11)19-15(22)18-12-5-3-1-2-4-10(12)14(17)21/h6-8,10,12H,1-5H2,(H2,17,21)(H2,18,19,22)/t10-,12-/m0/s1
InChIKeyDVTUJJVOABWDJI-JQWIXIFHSA-N
MW354.79 g/mol
LogP2.80
Rot. Bonds4

About trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide

trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide (PubChem CID 96540285) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide
PubChem CID96540285
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Nametrans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide
SMILESNC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H19ClN4O4/c16-11-8-9(20(23)24)6-7-13(11)19-15(22)18-12-5-3-1-2-4-10(12)14(17)21/h6-8,10,12H,1-5H2,(H2,17,21)(H2,18,19,22)/t10-,12-/m0/s1
InChIKeyDVTUJJVOABWDJI-JQWIXIFHSA-N
XLogP2.80
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
1-(2-chloro-4-nitrophenyl)-3-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]urea
CID 111434456
1-(2-chloro-4-nitrophenyl)-3-[(3R)-6-oxopiperidin-3-yl]urea
CID 95733889
N-(2-chloro-4-nitrophenyl)-2-[cyclohexyl(methyl)amino]propanamide
CID 3400010
N-(2-chloro-4-nitrophenyl)-2-(4-hydroxypiperidin-1-yl)propanamide
CID 46801980
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
2-[(2-tert-butylcyclohexyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 56542477
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 61180184
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide (CID 96540285) is trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide is NC(=O)[C@H]1CCCCC[C@@H]1NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide?
The InChIKey is DVTUJJVOABWDJI-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c16-11-8-9(20(23)24)6-7-13(11)19-15(22)18-12-5-3-1-2-4-10(12)14(17)21/h6-8,10,12H,1-5H2,(H2,17,21)(H2,18,19,22)/t10-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide?
trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide has a molecular weight of 354.79 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2-chloro-4-nitrophenyl)carbamoylamino]cycloheptane-1-carboxamide is sourced from PubChem (CID 96540285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).