3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile

C9H10N2 — CID 163482766

IUPAC3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile
SMILESC=C1C=CCC(C)C(C#N)=N1
InChIInChI=1S/C9H10N2/c1-7-4-3-5-8(2)11-9(7)6-10/h3,5,7H,2,4H2,1H3
InChIKeyCFZSZPOSDRDILA-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.06
Rot. Bonds

About 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile

3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile (PubChem CID 163482766) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile
PubChem CID163482766
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile
SMILESC=C1C=CCC(C)C(C#N)=N1
InChIInChI=1S/C9H10N2/c1-7-4-3-5-8(2)11-9(7)6-10/h3,5,7H,2,4H2,1H3
InChIKeyCFZSZPOSDRDILA-UHFFFAOYSA-N
XLogP2.06
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile?
The IUPAC name of 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile (CID 163482766) is 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile.
What is the SMILES notation for 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile?
The canonical SMILES for 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile is C=C1C=CCC(C)C(C#N)=N1.
What is the InChIKey of 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile?
The InChIKey is CFZSZPOSDRDILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-7-4-3-5-8(2)11-9(7)6-10/h3,5,7H,2,4H2,1H3.
What are the key properties of 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile?
3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile has a molecular weight of 146.19 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-methylidene-3,4-dihydroazepine-2-carbonitrile is sourced from PubChem (CID 163482766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).