2-(3-methoxy-4-nitrophenyl)azepane

C13H18N2O3 — CID 113452612

IUPAC2-(3-methoxy-4-nitrophenyl)azepane
SMILESCOc1cc(C2CCCCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-18-13-9-10(6-7-12(13)15(16)17)11-5-3-2-4-8-14-11/h6-7,9,11,14H,2-5,8H2,1H3
InChIKeyWPZSQZOZIHNHKL-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.81
Rot. Bonds3

About 2-(3-methoxy-4-nitrophenyl)azepane

2-(3-methoxy-4-nitrophenyl)azepane (PubChem CID 113452612) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitrophenyl)azepane.

Molecular Properties

Compound Name2-(3-methoxy-4-nitrophenyl)azepane
PubChem CID113452612
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(3-methoxy-4-nitrophenyl)azepane
SMILESCOc1cc(C2CCCCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-18-13-9-10(6-7-12(13)15(16)17)11-5-3-2-4-8-14-11/h6-7,9,11,14H,2-5,8H2,1H3
InChIKeyWPZSQZOZIHNHKL-UHFFFAOYSA-N
XLogP2.81
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.81
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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Related Compounds

(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
(2S)-2-(3,4-dimethoxyphenyl)piperidine;hydrochloride
CID 171194815
(2S)-2-(4,5-dimethoxy-2-nitrophenyl)piperidine;hydrochloride
CID 171195180
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
2-(4-cyclopentyloxy-3-methoxyphenyl)piperidine
CID 117440861
2-methoxy-5-piperidin-2-ylaniline
CID 117116326
[2-methoxy-4-[(2S)-piperidin-2-yl]phenyl] acetate;hydrochloride
CID 171195107
2-nitro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518857
(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195947
(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171196352
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
2-(3-methoxy-4-methylsulfonylphenyl)pyrrolidine
CID 117391561

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitrophenyl)azepane?
The IUPAC name of 2-(3-methoxy-4-nitrophenyl)azepane (CID 113452612) is 2-(3-methoxy-4-nitrophenyl)azepane.
What is the SMILES notation for 2-(3-methoxy-4-nitrophenyl)azepane?
The canonical SMILES for 2-(3-methoxy-4-nitrophenyl)azepane is COc1cc(C2CCCCCN2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitrophenyl)azepane?
The InChIKey is WPZSQZOZIHNHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-13-9-10(6-7-12(13)15(16)17)11-5-3-2-4-8-14-11/h6-7,9,11,14H,2-5,8H2,1H3.
What are the key properties of 2-(3-methoxy-4-nitrophenyl)azepane?
2-(3-methoxy-4-nitrophenyl)azepane has a molecular weight of 250.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitrophenyl)azepane is sourced from PubChem (CID 113452612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).