7-(2-nitro-1-phenylethyl)azepan-2-one

C14H18N2O3 — CID 18800729

IUPAC7-(2-nitro-1-phenylethyl)azepan-2-one
SMILESO=C1CCCCC(C(C[N+](=O)[O-])c2ccccc2)N1
InChIInChI=1S/C14H18N2O3/c17-14-9-5-4-8-13(15-14)12(10-16(18)19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,17)
InChIKeyRBMQQBPVEORHDP-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.11
Rot. Bonds4

About 7-(2-nitro-1-phenylethyl)azepan-2-one

7-(2-nitro-1-phenylethyl)azepan-2-one (PubChem CID 18800729) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-(2-nitro-1-phenylethyl)azepan-2-one.

Molecular Properties

Compound Name7-(2-nitro-1-phenylethyl)azepan-2-one
PubChem CID18800729
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name7-(2-nitro-1-phenylethyl)azepan-2-one
SMILESO=C1CCCCC(C(C[N+](=O)[O-])c2ccccc2)N1
InChIInChI=1S/C14H18N2O3/c17-14-9-5-4-8-13(15-14)12(10-16(18)19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,17)
InChIKeyRBMQQBPVEORHDP-UHFFFAOYSA-N
XLogP2.11
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 7-(2-nitro-1-phenylethyl)azepan-2-one?
The IUPAC name of 7-(2-nitro-1-phenylethyl)azepan-2-one (CID 18800729) is 7-(2-nitro-1-phenylethyl)azepan-2-one.
What is the SMILES notation for 7-(2-nitro-1-phenylethyl)azepan-2-one?
The canonical SMILES for 7-(2-nitro-1-phenylethyl)azepan-2-one is O=C1CCCCC(C(C[N+](=O)[O-])c2ccccc2)N1.
What is the InChIKey of 7-(2-nitro-1-phenylethyl)azepan-2-one?
The InChIKey is RBMQQBPVEORHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-14-9-5-4-8-13(15-14)12(10-16(18)19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,15,17).
What are the key properties of 7-(2-nitro-1-phenylethyl)azepan-2-one?
7-(2-nitro-1-phenylethyl)azepan-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-nitro-1-phenylethyl)azepan-2-one is sourced from PubChem (CID 18800729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).