3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one

C14H18N2O3 — CID 104679548

IUPAC3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one
SMILESCc1c(CC2CCCCNC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-10-11(6-4-7-13(10)16(18)19)9-12-5-2-3-8-15-14(12)17/h4,6-7,12H,2-3,5,8-9H2,1H3,(H,15,17)
InChIKeyRYTMRVFMKGXIJQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.36
Rot. Bonds3

About 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one

3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one (PubChem CID 104679548) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one
PubChem CID104679548
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one
SMILESCc1c(CC2CCCCNC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O3/c1-10-11(6-4-7-13(10)16(18)19)9-12-5-2-3-8-15-14(12)17/h4,6-7,12H,2-3,5,8-9H2,1H3,(H,15,17)
InChIKeyRYTMRVFMKGXIJQ-UHFFFAOYSA-N
XLogP2.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.36
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-methyl-3-nitrophenyl)methylamino]azepan-2-one
CID 103114875
4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
CID 103114777
3-[(3-methylphenyl)methyl]azepan-2-one
CID 104679648
N,2-dimethyl-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106642155
1-cyclopentyl-3-(2-methyl-3-nitrophenyl)propan-1-one
CID 113390093
3-[(2-methoxy-5-nitrophenyl)methyl]piperidin-2-one
CID 104679100
3-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-one
CID 104679139
3-[(2-methoxyphenyl)methyl]piperidin-2-one
CID 104679153
(2S)-N-[(2-methyl-3-nitrophenyl)methyl]piperidine-2-carboxamide
CID 103109314
3-[(2,5-dimethylphenyl)methyl]piperidin-2-one
CID 104679078
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one?
The IUPAC name of 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one (CID 104679548) is 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one.
What is the SMILES notation for 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one?
The canonical SMILES for 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one is Cc1c(CC2CCCCNC2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one?
The InChIKey is RYTMRVFMKGXIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-11(6-4-7-13(10)16(18)19)9-12-5-2-3-8-15-14(12)17/h4,6-7,12H,2-3,5,8-9H2,1H3,(H,15,17).
What are the key properties of 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one?
3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-nitrophenyl)methyl]azepan-2-one is sourced from PubChem (CID 104679548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).