(E)-3-anilinoprop-2-enal

C9H9NO — CID 5372952

IUPAC(E)-3-anilinoprop-2-enal
SMILESO=C/C=C/Nc1ccccc1
InChIInChI=1S/C9H9NO/c11-8-4-7-10-9-5-2-1-3-6-9/h1-8,10H/b7-4+
InChIKeyQVWWPUHSJYHELM-QPJJXVBHSA-N
MW147.18 g/mol
LogP1.81
Rot. Bonds3

About (E)-3-anilinoprop-2-enal

(E)-3-anilinoprop-2-enal (PubChem CID 5372952) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is (E)-3-anilinoprop-2-enal.

Molecular Properties

Compound Name(E)-3-anilinoprop-2-enal
PubChem CID5372952
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name(E)-3-anilinoprop-2-enal
SMILESO=C/C=C/Nc1ccccc1
InChIInChI=1S/C9H9NO/c11-8-4-7-10-9-5-2-1-3-6-9/h1-8,10H/b7-4+
InChIKeyQVWWPUHSJYHELM-QPJJXVBHSA-N
XLogP1.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-anilinoprop-2-enal?
The IUPAC name of (E)-3-anilinoprop-2-enal (CID 5372952) is (E)-3-anilinoprop-2-enal.
What is the SMILES notation for (E)-3-anilinoprop-2-enal?
The canonical SMILES for (E)-3-anilinoprop-2-enal is O=C/C=C/Nc1ccccc1.
What is the InChIKey of (E)-3-anilinoprop-2-enal?
The InChIKey is QVWWPUHSJYHELM-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H9NO/c11-8-4-7-10-9-5-2-1-3-6-9/h1-8,10H/b7-4+.
What are the key properties of (E)-3-anilinoprop-2-enal?
(E)-3-anilinoprop-2-enal has a molecular weight of 147.18 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilinoprop-2-enal is sourced from PubChem (CID 5372952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).