1-[(3-nitrophenyl)methyl]azepane

C13H18N2O2 — CID 763978

IUPAC1-[(3-nitrophenyl)methyl]azepane
SMILESO=[N+]([O-])c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C13H18N2O2/c16-15(17)13-7-5-6-12(10-13)11-14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9,11H2
InChIKeyUZUKQVQCBQYHIT-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.97
Rot. Bonds3

About 1-[(3-nitrophenyl)methyl]azepane

1-[(3-nitrophenyl)methyl]azepane (PubChem CID 763978) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(3-nitrophenyl)methyl]azepane
PubChem CID763978
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[(3-nitrophenyl)methyl]azepane
SMILESO=[N+]([O-])c1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C13H18N2O2/c16-15(17)13-7-5-6-12(10-13)11-14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9,11H2
InChIKeyUZUKQVQCBQYHIT-UHFFFAOYSA-N
XLogP2.97
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
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

1-Nitro-3-((1E)-2-nitroethenyl)benzene
CID 5355017
Phenylpropylamine derivative 3
CID 46212857
N-methyl-1-(3-nitrophenyl)methanamine
CID 409439
N,N-Diethyl-4-[(E)-2-nitroethenyl]aniline
CID 5375781
3-Nitrostyrene
CID 68514
LY 97241
CID 175064
1-(4-Nitrophenethyl)pyrrolidine
CID 10536901
(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 23635021
N,N-Dimethyl-4-((1E)-2-nitro-1-propen-1-yl)benzenamine
CID 2060089
1-(3-Methyl-4-nitrophenyl)piperidine
CID 8146215
N,N,N-Trimethyl-2-(4-nitrophenyl)prop-2-en-1-aminium iodide
CID 15294225
Methyl((3-nitrophenyl)methyl)amine hydrochloride
CID 522947

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)methyl]azepane?
The IUPAC name of 1-[(3-nitrophenyl)methyl]azepane (CID 763978) is 1-[(3-nitrophenyl)methyl]azepane.
What is the SMILES notation for 1-[(3-nitrophenyl)methyl]azepane?
The canonical SMILES for 1-[(3-nitrophenyl)methyl]azepane is O=[N+]([O-])c1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 1-[(3-nitrophenyl)methyl]azepane?
The InChIKey is UZUKQVQCBQYHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-15(17)13-7-5-6-12(10-13)11-14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 1-[(3-nitrophenyl)methyl]azepane?
1-[(3-nitrophenyl)methyl]azepane has a molecular weight of 234.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)methyl]azepane is sourced from PubChem (CID 763978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).