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

C14H18ClN3O3 — CID 2091880

IUPAC2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H18ClN3O3/c15-12-6-5-11(18(20)21)9-13(12)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19)
InChIKeyGJMDAJHHFAAKPL-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.06
Rot. Bonds4

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

2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 2091880) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide
PubChem CID2091880
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H18ClN3O3/c15-12-6-5-11(18(20)21)9-13(12)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19)
InChIKeyGJMDAJHHFAAKPL-UHFFFAOYSA-N
XLogP3.06
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide (CID 2091880) is 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide is O=C(CN1CCCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide?
The InChIKey is GJMDAJHHFAAKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-12-6-5-11(18(20)21)9-13(12)16-14(19)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,16,19).
What are the key properties of 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide?
2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 311.77 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 2091880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).