(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone

C14H17ClN2O3 — CID 62045948

IUPAC(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17ClN2O3/c1-10-3-2-7-16(8-6-10)14(18)12-9-11(15)4-5-13(12)17(19)20/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyIOIXKNCBTLAZFE-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.51
Rot. Bonds2

About (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone

(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone (PubChem CID 62045948) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
PubChem CID62045948
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17ClN2O3/c1-10-3-2-7-16(8-6-10)14(18)12-9-11(15)4-5-13(12)17(19)20/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyIOIXKNCBTLAZFE-UHFFFAOYSA-N
XLogP3.51
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(3-chloro-4-methylpiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 102961536
(5-chloro-2-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900209
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(5-chloro-2-nitrophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677692

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone (CID 62045948) is (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone is CC1CCCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone?
The InChIKey is IOIXKNCBTLAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-10-3-2-7-16(8-6-10)14(18)12-9-11(15)4-5-13(12)17(19)20/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone?
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone has a molecular weight of 296.75 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone is sourced from PubChem (CID 62045948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).