(E)-3-(2,5-dimethylphenyl)but-2-enenitrile

C12H13N — CID 46919401

IUPAC(E)-3-(2,5-dimethylphenyl)but-2-enenitrile
SMILESC/C(=C\C#N)c1cc(C)ccc1C
InChIInChI=1S/C12H13N/c1-9-4-5-10(2)12(8-9)11(3)6-7-13/h4-6,8H,1-3H3/b11-6+
InChIKeyACKCFPNHQIASKK-IZZDOVSWSA-N
MW171.24 g/mol
LogP3.23
Rot. Bonds1

About (E)-3-(2,5-dimethylphenyl)but-2-enenitrile

(E)-3-(2,5-dimethylphenyl)but-2-enenitrile (PubChem CID 46919401) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylphenyl)but-2-enenitrile
PubChem CID46919401
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(E)-3-(2,5-dimethylphenyl)but-2-enenitrile
SMILESC/C(=C\C#N)c1cc(C)ccc1C
InChIInChI=1S/C12H13N/c1-9-4-5-10(2)12(8-9)11(3)6-7-13/h4-6,8H,1-3H3/b11-6+
InChIKeyACKCFPNHQIASKK-IZZDOVSWSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile
CID 138683292
(Z)-2-(2,5-dimethylphenyl)but-2-enenitrile
CID 82074810
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
CID 76945577
N-[4-(2,5-dimethylphenyl)pent-3-enyl]cyclopropanamine
CID 79599402
(E)-5-(2,5-dimethylphenyl)hex-4-enoic acid
CID 82079316
(Z)-1-(2,5-dimethylphenyl)prop-1-en-1-amine
CID 144516209
(E)-3-(2-aminophenyl)but-2-enenitrile
CID 12520881
3-(2-fluorophenyl)but-2-enenitrile
CID 76913879
3-chloro-3-(2,5-dimethylphenyl)-2-phenylprop-2-enenitrile
CID 76922556
3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile
CID 76986065

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylphenyl)but-2-enenitrile?
The IUPAC name of (E)-3-(2,5-dimethylphenyl)but-2-enenitrile (CID 46919401) is (E)-3-(2,5-dimethylphenyl)but-2-enenitrile.
What is the SMILES notation for (E)-3-(2,5-dimethylphenyl)but-2-enenitrile?
The canonical SMILES for (E)-3-(2,5-dimethylphenyl)but-2-enenitrile is C/C(=C\C#N)c1cc(C)ccc1C.
What is the InChIKey of (E)-3-(2,5-dimethylphenyl)but-2-enenitrile?
The InChIKey is ACKCFPNHQIASKK-IZZDOVSWSA-N. The full InChI is InChI=1S/C12H13N/c1-9-4-5-10(2)12(8-9)11(3)6-7-13/h4-6,8H,1-3H3/b11-6+.
What are the key properties of (E)-3-(2,5-dimethylphenyl)but-2-enenitrile?
(E)-3-(2,5-dimethylphenyl)but-2-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylphenyl)but-2-enenitrile is sourced from PubChem (CID 46919401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).