4-ethenylaniline;prop-2-enenitrile

C11H12N2 — CID 158730868

IUPAC4-ethenylaniline;prop-2-enenitrile
SMILESC=CC#N.C=Cc1ccc(N)cc1
InChIInChI=1S/C8H9N.C3H3N/c1-2-7-3-5-8(9)6-4-7;1-2-3-4/h2-6H,1,9H2;2H,1H2
InChIKeyILBSUNPUHFCPQL-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.61
Rot. Bonds1

About 4-ethenylaniline;prop-2-enenitrile

4-ethenylaniline;prop-2-enenitrile (PubChem CID 158730868) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-ethenylaniline;prop-2-enenitrile.

Molecular Properties

Compound Name4-ethenylaniline;prop-2-enenitrile
PubChem CID158730868
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-ethenylaniline;prop-2-enenitrile
SMILESC=CC#N.C=Cc1ccc(N)cc1
InChIInChI=1S/C8H9N.C3H3N/c1-2-7-3-5-8(9)6-4-7;1-2-3-4/h2-6H,1,9H2;2H,1H2
InChIKeyILBSUNPUHFCPQL-UHFFFAOYSA-N
XLogP2.61
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenylaniline;prop-2-enenitrile?
The IUPAC name of 4-ethenylaniline;prop-2-enenitrile (CID 158730868) is 4-ethenylaniline;prop-2-enenitrile.
What is the SMILES notation for 4-ethenylaniline;prop-2-enenitrile?
The canonical SMILES for 4-ethenylaniline;prop-2-enenitrile is C=CC#N.C=Cc1ccc(N)cc1.
What is the InChIKey of 4-ethenylaniline;prop-2-enenitrile?
The InChIKey is ILBSUNPUHFCPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N.C3H3N/c1-2-7-3-5-8(9)6-4-7;1-2-3-4/h2-6H,1,9H2;2H,1H2.
What are the key properties of 4-ethenylaniline;prop-2-enenitrile?
4-ethenylaniline;prop-2-enenitrile has a molecular weight of 172.23 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylaniline;prop-2-enenitrile is sourced from PubChem (CID 158730868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).