4-ethyl-3H-azepine-2-carbonitrile

C9H10N2 — CID 123561583

IUPAC4-ethyl-3H-azepine-2-carbonitrile
SMILESCCC1=CC=CN=C(C#N)C1
InChIInChI=1S/C9H10N2/c1-2-8-4-3-5-11-9(6-8)7-10/h3-5H,2,6H2,1H3
InChIKeyASKXIJISVXAVQV-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.20
Rot. Bonds1

About 4-ethyl-3H-azepine-2-carbonitrile

4-ethyl-3H-azepine-2-carbonitrile (PubChem CID 123561583) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-ethyl-3H-azepine-2-carbonitrile.

Molecular Properties

Compound Name4-ethyl-3H-azepine-2-carbonitrile
PubChem CID123561583
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name4-ethyl-3H-azepine-2-carbonitrile
SMILESCCC1=CC=CN=C(C#N)C1
InChIInChI=1S/C9H10N2/c1-2-8-4-3-5-11-9(6-8)7-10/h3-5H,2,6H2,1H3
InChIKeyASKXIJISVXAVQV-UHFFFAOYSA-N
XLogP2.20
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-3H-azepine
CID 11819081
2-propyl-3H-azepine
CID 14610138
2,4,5-trimethyl-3H-azepine
CID 60088107
4H-cyclohepta[b]pyridine-3-carbonitrile
CID 90043265
2,4-dimethyl-3H-azepine
CID 91195972
2-methyl-3H-azepine-5-carbonitrile
CID 123166786
2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile
CID 123782891
2,5-Dimethyl-3,4-dihydroazocine
CID 123837220
7-methyl-4H-azepine-6-carbonitrile
CID 129196364
6-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]imino-4H-pyridine-2-carbonitrile
CID 132239983
3-[(1Z)-2,4-dimethylpenta-1,3-dienyl]iminobutanenitrile
CID 134372314
6-methyl-3H-azepine-2-carbonitrile
CID 141791073

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3H-azepine-2-carbonitrile?
The IUPAC name of 4-ethyl-3H-azepine-2-carbonitrile (CID 123561583) is 4-ethyl-3H-azepine-2-carbonitrile.
What is the SMILES notation for 4-ethyl-3H-azepine-2-carbonitrile?
The canonical SMILES for 4-ethyl-3H-azepine-2-carbonitrile is CCC1=CC=CN=C(C#N)C1.
What is the InChIKey of 4-ethyl-3H-azepine-2-carbonitrile?
The InChIKey is ASKXIJISVXAVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-8-4-3-5-11-9(6-8)7-10/h3-5H,2,6H2,1H3.
What are the key properties of 4-ethyl-3H-azepine-2-carbonitrile?
4-ethyl-3H-azepine-2-carbonitrile has a molecular weight of 146.19 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3H-azepine-2-carbonitrile is sourced from PubChem (CID 123561583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).