3-(1-aminoethenyl)-5-methylbenzonitrile

C10H10N2 — CID 59686855

IUPAC3-(1-aminoethenyl)-5-methylbenzonitrile
SMILESC=C(N)c1cc(C)cc(C#N)c1
InChIInChI=1S/C10H10N2/c1-7-3-9(6-11)5-10(4-7)8(2)12/h3-5H,2,12H2,1H3
InChIKeyBYCDKXJFFYGKNF-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.80
Rot. Bonds1

About 3-(1-aminoethenyl)-5-methylbenzonitrile

3-(1-aminoethenyl)-5-methylbenzonitrile (PubChem CID 59686855) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-(1-aminoethenyl)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(1-aminoethenyl)-5-methylbenzonitrile
PubChem CID59686855
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name3-(1-aminoethenyl)-5-methylbenzonitrile
SMILESC=C(N)c1cc(C)cc(C#N)c1
InChIInChI=1S/C10H10N2/c1-7-3-9(6-11)5-10(4-7)8(2)12/h3-5H,2,12H2,1H3
InChIKeyBYCDKXJFFYGKNF-UHFFFAOYSA-N
XLogP1.80
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenyl)-5-methylbenzonitrile?
The IUPAC name of 3-(1-aminoethenyl)-5-methylbenzonitrile (CID 59686855) is 3-(1-aminoethenyl)-5-methylbenzonitrile.
What is the SMILES notation for 3-(1-aminoethenyl)-5-methylbenzonitrile?
The canonical SMILES for 3-(1-aminoethenyl)-5-methylbenzonitrile is C=C(N)c1cc(C)cc(C#N)c1.
What is the InChIKey of 3-(1-aminoethenyl)-5-methylbenzonitrile?
The InChIKey is BYCDKXJFFYGKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c1-7-3-9(6-11)5-10(4-7)8(2)12/h3-5H,2,12H2,1H3.
What are the key properties of 3-(1-aminoethenyl)-5-methylbenzonitrile?
3-(1-aminoethenyl)-5-methylbenzonitrile has a molecular weight of 158.20 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethenyl)-5-methylbenzonitrile is sourced from PubChem (CID 59686855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).