N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide

C13H16ClN3O3 — CID 64563599

IUPACN-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1[N+](=O)[O-])C1CCCCCN1
InChIInChI=1S/C13H16ClN3O3/c14-9-5-6-12(17(19)20)11(8-9)16-13(18)10-4-2-1-3-7-15-10/h5-6,8,10,15H,1-4,7H2,(H,16,18)
InChIKeyHFHIYLJHWPOXEA-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.72
Rot. Bonds3

About N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide

N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide (PubChem CID 64563599) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
PubChem CID64563599
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC NameN-(5-chloro-2-nitrophenyl)azepane-2-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1[N+](=O)[O-])C1CCCCCN1
InChIInChI=1S/C13H16ClN3O3/c14-9-5-6-12(17(19)20)11(8-9)16-13(18)10-4-2-1-3-7-15-10/h5-6,8,10,15H,1-4,7H2,(H,16,18)
InChIKeyHFHIYLJHWPOXEA-UHFFFAOYSA-N
XLogP2.72
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.72
H-Bond Donors ≤ 52
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

(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
N-(3-chloro-4-nitrophenyl)piperidine-2-carboxamide
CID 82864265
N-(5-chloro-2-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119264186
(2S)-N-(4-methyl-2-nitrophenyl)piperidine-2-carboxamide
CID 104913031
(2R)-N-(2-chloro-5-nitrophenyl)piperidine-2-carboxamide
CID 104913032
(2R)-N-(2-bromo-4-chlorophenyl)piperidine-2-carboxamide
CID 104914354
(2R)-N-(2,4-dimethyl-5-nitrophenyl)piperidine-2-carboxamide
CID 104914716
N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
CID 107744864
(2R)-N-(2-fluoro-4-nitrophenyl)piperidine-2-carboxamide
CID 104913764
(2R)-N-(2-methyl-3-nitrophenyl)piperidine-2-carboxamide
CID 104913038
(2S)-N-(2-chloro-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 61180184
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide (CID 64563599) is N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide is O=C(Nc1cc(Cl)ccc1[N+](=O)[O-])C1CCCCCN1.
What is the InChIKey of N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide?
The InChIKey is HFHIYLJHWPOXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-9-5-6-12(17(19)20)11(8-9)16-13(18)10-4-2-1-3-7-15-10/h5-6,8,10,15H,1-4,7H2,(H,16,18).
What are the key properties of N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide?
N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide has a molecular weight of 297.74 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)azepane-2-carboxamide is sourced from PubChem (CID 64563599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).