(E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile

C12H9N3 — CID 13213339

IUPAC(E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile
SMILESCc1nc2ccccc2nc1/C=C/C#N
InChIInChI=1S/C12H9N3/c1-9-10(7-4-8-13)15-12-6-3-2-5-11(12)14-9/h2-7H,1H3/b7-4+
InChIKeyYJJGXAONDBLFSA-QPJJXVBHSA-N
MW195.22 g/mol
LogP2.47
Rot. Bonds1

About (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile

(E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile (PubChem CID 13213339) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile
PubChem CID13213339
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name(E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile
SMILESCc1nc2ccccc2nc1/C=C/C#N
InChIInChI=1S/C12H9N3/c1-9-10(7-4-8-13)15-12-6-3-2-5-11(12)14-9/h2-7H,1H3/b7-4+
InChIKeyYJJGXAONDBLFSA-QPJJXVBHSA-N
XLogP2.47
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-methylquinoxaline-2-carbaldehyde
CID 588800
2,3-dimethylpyrazino[2,3-b]phenazine
CID 101041837
2-[(E)-but-1-enyl]-3-methylquinoxaline;N,N-dimethylbutan-1-amine
CID 143956357
4-(3-methylquinoxalin-2-yl)benzonitrile
CID 58090541
(E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile
CID 12749078
2-(3-methylquinoxalin-2-yl)-2-phenylacetonitrile
CID 117059598
2,3-dimethylquinoline-4,5-dicarbonitrile
CID 68560454
2,3-dimethylquinoxaline-6-carbonitrile
CID 45099880
(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 132966216
2-[(E)-but-1-enyl]-3-methylquinoxalin-5-ol
CID 143952989
sodium ethyl (Z)-2-hydroxy-3-(3-methylquinoxalin-2-yl)prop-2-enoate
CID 135539780
3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 54347343

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile (CID 13213339) is (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile is Cc1nc2ccccc2nc1/C=C/C#N.
What is the InChIKey of (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile?
The InChIKey is YJJGXAONDBLFSA-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H9N3/c1-9-10(7-4-8-13)15-12-6-3-2-5-11(12)14-9/h2-7H,1H3/b7-4+.
What are the key properties of (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile?
(E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile has a molecular weight of 195.22 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylquinoxalin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 13213339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).