(E)-3-(N,2-dimethylanilino)prop-2-enenitrile

C11H12N2 — CID 88538395

IUPAC(E)-3-(N,2-dimethylanilino)prop-2-enenitrile
SMILESCc1ccccc1N(C)/C=C/C#N
InChIInChI=1S/C11H12N2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12/h3-7,9H,1-2H3/b9-5+
InChIKeyGMQYPJXRUNRIRR-WEVVVXLNSA-N
MW172.23 g/mol
LogP2.47
Rot. Bonds2

About (E)-3-(N,2-dimethylanilino)prop-2-enenitrile

(E)-3-(N,2-dimethylanilino)prop-2-enenitrile (PubChem CID 88538395) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (E)-3-(N,2-dimethylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(N,2-dimethylanilino)prop-2-enenitrile
PubChem CID88538395
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name(E)-3-(N,2-dimethylanilino)prop-2-enenitrile
SMILESCc1ccccc1N(C)/C=C/C#N
InChIInChI=1S/C11H12N2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12/h3-7,9H,1-2H3/b9-5+
InChIKeyGMQYPJXRUNRIRR-WEVVVXLNSA-N
XLogP2.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(N,2-dimethylanilino)prop-2-enenitrile?
The IUPAC name of (E)-3-(N,2-dimethylanilino)prop-2-enenitrile (CID 88538395) is (E)-3-(N,2-dimethylanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(N,2-dimethylanilino)prop-2-enenitrile?
The canonical SMILES for (E)-3-(N,2-dimethylanilino)prop-2-enenitrile is Cc1ccccc1N(C)/C=C/C#N.
What is the InChIKey of (E)-3-(N,2-dimethylanilino)prop-2-enenitrile?
The InChIKey is GMQYPJXRUNRIRR-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H12N2/c1-10-6-3-4-7-11(10)13(2)9-5-8-12/h3-7,9H,1-2H3/b9-5+.
What are the key properties of (E)-3-(N,2-dimethylanilino)prop-2-enenitrile?
(E)-3-(N,2-dimethylanilino)prop-2-enenitrile has a molecular weight of 172.23 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(N,2-dimethylanilino)prop-2-enenitrile is sourced from PubChem (CID 88538395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).