4-(4-isocyanophenyl)azepane

C13H16N2 — CID 123904335

IUPAC4-(4-isocyanophenyl)azepane
SMILES[C-]#[N+]c1ccc(C2CCCNCC2)cc1
InChIInChI=1S/C13H16N2/c1-14-13-6-4-12(5-7-13)11-3-2-9-15-10-8-11/h4-7,11,15H,2-3,8-10H2
InChIKeyFTSGRHALZHVOCD-UHFFFAOYSA-N
MW200.29 g/mol
LogP3.09
Rot. Bonds1

About 4-(4-isocyanophenyl)azepane

4-(4-isocyanophenyl)azepane (PubChem CID 123904335) has the molecular formula C13H16N2 and a molecular weight of 200.29 g/mol. Its IUPAC name is 4-(4-isocyanophenyl)azepane.

Molecular Properties

Compound Name4-(4-isocyanophenyl)azepane
PubChem CID123904335
Molecular FormulaC13H16N2
Molecular Weight200.29 g/mol
Exact Mass200.13
IUPAC Name4-(4-isocyanophenyl)azepane
SMILES[C-]#[N+]c1ccc(C2CCCNCC2)cc1
InChIInChI=1S/C13H16N2/c1-14-13-6-4-12(5-7-13)11-3-2-9-15-10-8-11/h4-7,11,15H,2-3,8-10H2
InChIKeyFTSGRHALZHVOCD-UHFFFAOYSA-N
XLogP3.09
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-(4-isocyanophenyl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-cyclohexylphenyl)azepane
CID 82300190
(4S)-4-(4-methoxyphenyl)azepane
CID 95439149
4-phenylazocane
CID 19847318
tert-butyl 4-(4-isocyanophenyl)azepane-1-carboxylate;deuterioethane;4-(4-isocyanophenyl)azepane;2,2,2-trifluoroacetaldehyde
CID 157157570
potassium 4-piperidin-4-ylphenolate
CID 143791971
4-(furan-3-yl)azepane
CID 83262129
ethane;4-(4-methylphenyl)piperidine
CID 145467036
4-(4-bromophenyl)piperidine;hydrochloride
CID 44630758
ethane;4-(4-fluorophenyl)piperidine
CID 144692128
4-[4-(oxetan-3-yl)phenyl]piperidine
CID 83836156
4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 80503800
(6S)-6-(4-isocyanophenyl)-1,4-oxazepane
CID 87412079

Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanophenyl)azepane?
The IUPAC name of 4-(4-isocyanophenyl)azepane (CID 123904335) is 4-(4-isocyanophenyl)azepane.
What is the SMILES notation for 4-(4-isocyanophenyl)azepane?
The canonical SMILES for 4-(4-isocyanophenyl)azepane is [C-]#[N+]c1ccc(C2CCCNCC2)cc1.
What is the InChIKey of 4-(4-isocyanophenyl)azepane?
The InChIKey is FTSGRHALZHVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-14-13-6-4-12(5-7-13)11-3-2-9-15-10-8-11/h4-7,11,15H,2-3,8-10H2.
What are the key properties of 4-(4-isocyanophenyl)azepane?
4-(4-isocyanophenyl)azepane has a molecular weight of 200.29 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanophenyl)azepane is sourced from PubChem (CID 123904335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).