2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide

C14H19ClN3O3+ — CID 7872756

IUPAC2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
SMILESO=C(C[NH+]1CCCCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c15-11-5-6-13(18(20)21)12(9-11)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19)/p+1
InChIKeyHJZOAIDKCOXGTI-UHFFFAOYSA-O
MW312.78 g/mol
LogP1.65
Rot. Bonds4

About 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide

2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide (PubChem CID 7872756) has the molecular formula C14H19ClN3O3+ and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
PubChem CID7872756
Molecular FormulaC14H19ClN3O3+
Molecular Weight312.78 g/mol
Exact Mass312.11
IUPAC Name2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
SMILESO=C(C[NH+]1CCCCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c15-11-5-6-13(18(20)21)12(9-11)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19)/p+1
InChIKeyHJZOAIDKCOXGTI-UHFFFAOYSA-O
XLogP1.65
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
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

N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 9223655
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162
N-(5-chloro-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 7873618
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265552
N-(2,3-dimethyl-6-nitrophenyl)-2-piperidin-1-ium-1-ylacetamide
CID 8520284
2-(azocan-1-ium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8550084
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
N-(5-chloro-2-nitrophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110877774
N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9390056

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide (CID 7872756) is 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide is O=C(C[NH+]1CCCCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
The InChIKey is HJZOAIDKCOXGTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClN3O3/c15-11-5-6-13(18(20)21)12(9-11)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide?
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide has a molecular weight of 312.78 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide is sourced from PubChem (CID 7872756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).