2-chloro-5-ethyl-4H-azepine-7-carbonitrile

C9H9ClN2 — CID 146420333

IUPAC2-chloro-5-ethyl-4H-azepine-7-carbonitrile
SMILESCCC1=CC(C#N)=NC(Cl)=CC1
InChIInChI=1S/C9H9ClN2/c1-2-7-3-4-9(10)12-8(5-7)6-11/h4-5H,2-3H2,1H3
InChIKeyQLMRGKRCYPWOOA-UHFFFAOYSA-N
MW180.64 g/mol
LogP2.77
Rot. Bonds1

About 2-chloro-5-ethyl-4H-azepine-7-carbonitrile

2-chloro-5-ethyl-4H-azepine-7-carbonitrile (PubChem CID 146420333) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 2-chloro-5-ethyl-4H-azepine-7-carbonitrile.

Molecular Properties

Compound Name2-chloro-5-ethyl-4H-azepine-7-carbonitrile
PubChem CID146420333
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name2-chloro-5-ethyl-4H-azepine-7-carbonitrile
SMILESCCC1=CC(C#N)=NC(Cl)=CC1
InChIInChI=1S/C9H9ClN2/c1-2-7-3-4-9(10)12-8(5-7)6-11/h4-5H,2-3H2,1H3
InChIKeyQLMRGKRCYPWOOA-UHFFFAOYSA-N
XLogP2.77
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethyl-4H-azepine-7-carbonitrile?
The IUPAC name of 2-chloro-5-ethyl-4H-azepine-7-carbonitrile (CID 146420333) is 2-chloro-5-ethyl-4H-azepine-7-carbonitrile.
What is the SMILES notation for 2-chloro-5-ethyl-4H-azepine-7-carbonitrile?
The canonical SMILES for 2-chloro-5-ethyl-4H-azepine-7-carbonitrile is CCC1=CC(C#N)=NC(Cl)=CC1.
What is the InChIKey of 2-chloro-5-ethyl-4H-azepine-7-carbonitrile?
The InChIKey is QLMRGKRCYPWOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-2-7-3-4-9(10)12-8(5-7)6-11/h4-5H,2-3H2,1H3.
What are the key properties of 2-chloro-5-ethyl-4H-azepine-7-carbonitrile?
2-chloro-5-ethyl-4H-azepine-7-carbonitrile has a molecular weight of 180.64 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethyl-4H-azepine-7-carbonitrile is sourced from PubChem (CID 146420333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).