5-ethyl-3-methyl-4H-azepine-7-carbonitrile

C10H12N2 — CID 146428140

IUPAC5-ethyl-3-methyl-4H-azepine-7-carbonitrile
SMILESCCC1=CC(C#N)=NC=C(C)C1
InChIInChI=1S/C10H12N2/c1-3-9-4-8(2)7-12-10(5-9)6-11/h5,7H,3-4H2,1-2H3
InChIKeyCOULJCRQQWEFAR-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.59
Rot. Bonds1

About 5-ethyl-3-methyl-4H-azepine-7-carbonitrile

5-ethyl-3-methyl-4H-azepine-7-carbonitrile (PubChem CID 146428140) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 5-ethyl-3-methyl-4H-azepine-7-carbonitrile.

Molecular Properties

Compound Name5-ethyl-3-methyl-4H-azepine-7-carbonitrile
PubChem CID146428140
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name5-ethyl-3-methyl-4H-azepine-7-carbonitrile
SMILESCCC1=CC(C#N)=NC=C(C)C1
InChIInChI=1S/C10H12N2/c1-3-9-4-8(2)7-12-10(5-9)6-11/h5,7H,3-4H2,1-2H3
InChIKeyCOULJCRQQWEFAR-UHFFFAOYSA-N
XLogP2.59
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-4H-azepine-7-carbonitrile?
The IUPAC name of 5-ethyl-3-methyl-4H-azepine-7-carbonitrile (CID 146428140) is 5-ethyl-3-methyl-4H-azepine-7-carbonitrile.
What is the SMILES notation for 5-ethyl-3-methyl-4H-azepine-7-carbonitrile?
The canonical SMILES for 5-ethyl-3-methyl-4H-azepine-7-carbonitrile is CCC1=CC(C#N)=NC=C(C)C1.
What is the InChIKey of 5-ethyl-3-methyl-4H-azepine-7-carbonitrile?
The InChIKey is COULJCRQQWEFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-3-9-4-8(2)7-12-10(5-9)6-11/h5,7H,3-4H2,1-2H3.
What are the key properties of 5-ethyl-3-methyl-4H-azepine-7-carbonitrile?
5-ethyl-3-methyl-4H-azepine-7-carbonitrile has a molecular weight of 160.22 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-4H-azepine-7-carbonitrile is sourced from PubChem (CID 146428140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).