3-(azepan-1-yl)-2-isocyanobenzonitrile

C14H15N3 — CID 123514426

IUPAC3-(azepan-1-yl)-2-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)cccc1N1CCCCCC1
InChIInChI=1S/C14H15N3/c1-16-14-12(11-15)7-6-8-13(14)17-9-4-2-3-5-10-17/h6-8H,2-5,9-10H2
InChIKeyGKBIDXCQXMQROK-UHFFFAOYSA-N
MW225.30 g/mol
LogP3.49
Rot. Bonds1

About 3-(azepan-1-yl)-2-isocyanobenzonitrile

3-(azepan-1-yl)-2-isocyanobenzonitrile (PubChem CID 123514426) has the molecular formula C14H15N3 and a molecular weight of 225.30 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-isocyanobenzonitrile.

Molecular Properties

Compound Name3-(azepan-1-yl)-2-isocyanobenzonitrile
PubChem CID123514426
Molecular FormulaC14H15N3
Molecular Weight225.30 g/mol
Exact Mass225.13
IUPAC Name3-(azepan-1-yl)-2-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(C#N)cccc1N1CCCCCC1
InChIInChI=1S/C14H15N3/c1-16-14-12(11-15)7-6-8-13(14)17-9-4-2-3-5-10-17/h6-8H,2-5,9-10H2
InChIKeyGKBIDXCQXMQROK-UHFFFAOYSA-N
XLogP3.49
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-isocyanobenzonitrile?
The IUPAC name of 3-(azepan-1-yl)-2-isocyanobenzonitrile (CID 123514426) is 3-(azepan-1-yl)-2-isocyanobenzonitrile.
What is the SMILES notation for 3-(azepan-1-yl)-2-isocyanobenzonitrile?
The canonical SMILES for 3-(azepan-1-yl)-2-isocyanobenzonitrile is [C-]#[N+]c1c(C#N)cccc1N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-2-isocyanobenzonitrile?
The InChIKey is GKBIDXCQXMQROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-16-14-12(11-15)7-6-8-13(14)17-9-4-2-3-5-10-17/h6-8H,2-5,9-10H2.
What are the key properties of 3-(azepan-1-yl)-2-isocyanobenzonitrile?
3-(azepan-1-yl)-2-isocyanobenzonitrile has a molecular weight of 225.30 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-2-isocyanobenzonitrile is sourced from PubChem (CID 123514426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).