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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Related Compounds

3-(2-nitro-1-phenylethyl)-1,4-oxazepan-5-one
CID 54485383
3-methoxy-6-(2-nitro-1-phenylethyl)cyclohex-2-en-1-one
CID 44557188
(2R)-3-methoxy-2-[(1S)-2-nitro-1-phenylethyl]-1,2-dihydropyrrol-5-one
CID 102027090
3-(4-methylphenyl)-3-(7-oxoazepan-2-yl)propanoic acid
CID 18800803
2-[2-nitro-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-one
CID 21245993
(2S)-2-[(1R)-2-nitro-1-(3-phenoxyphenyl)ethyl]cyclohexan-1-one
CID 71422179
3-[(1S)-2-nitro-1-phenylethyl]oxan-4-one
CID 174227471
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
CID 102515575
(6R)-6-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]piperidin-2-one
CID 134866999
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
(2S)-2-[(R)-nitro(phenyl)methyl]cyclohexan-1-one
CID 102034821
(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
CID 101439579

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).