3-pyridin-4-ylbut-2-enal

C9H9NO — CID 130702758

IUPAC3-pyridin-4-ylbut-2-enal
SMILESCC(=CC=O)c1ccncc1
InChIInChI=1S/C9H9NO/c1-8(4-7-11)9-2-5-10-6-3-9/h2-7H,1H3
InChIKeyJXJZLBYEJDYWTM-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.68
Rot. Bonds2

About 3-pyridin-4-ylbut-2-enal

3-pyridin-4-ylbut-2-enal (PubChem CID 130702758) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-pyridin-4-ylbut-2-enal.

Molecular Properties

Compound Name3-pyridin-4-ylbut-2-enal
PubChem CID130702758
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name3-pyridin-4-ylbut-2-enal
SMILESCC(=CC=O)c1ccncc1
InChIInChI=1S/C9H9NO/c1-8(4-7-11)9-2-5-10-6-3-9/h2-7H,1H3
InChIKeyJXJZLBYEJDYWTM-UHFFFAOYSA-N
XLogP1.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
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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Related Compounds

2-pyridin-4-ylprop-1-en-1-ol
CID 136628397
(Z)-3-(4-phenylphenyl)but-2-enal
CID 20528564
methyl 3-pyridin-4-ylbut-2-enoate
CID 134690655
(Z)-3-pyridin-4-ylbut-2-en-1-amine
CID 63970722
3-pyridin-4-ylbut-2-enenitrile
CID 76913842
4-[(Z)-1-phenylprop-1-en-2-yl]pyridine
CID 14770496
4-[(2E)-4-nitropenta-2,4-dien-2-yl]pyridine
CID 126583837
(2E,4Z)-2,3-dimethyl-4-pyridin-4-ylhexa-2,4-dienal
CID 142878844
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
5-phenylhexa-2,4-dienal
CID 71444454
N-[(Z)-prop-1-enyl]-1-pyridin-4-ylethanimine
CID 91982748
propan-2-one;pyridine-4-carboxamide
CID 174689468

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylbut-2-enal?
The IUPAC name of 3-pyridin-4-ylbut-2-enal (CID 130702758) is 3-pyridin-4-ylbut-2-enal.
What is the SMILES notation for 3-pyridin-4-ylbut-2-enal?
The canonical SMILES for 3-pyridin-4-ylbut-2-enal is CC(=CC=O)c1ccncc1.
What is the InChIKey of 3-pyridin-4-ylbut-2-enal?
The InChIKey is JXJZLBYEJDYWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-8(4-7-11)9-2-5-10-6-3-9/h2-7H,1H3.
What are the key properties of 3-pyridin-4-ylbut-2-enal?
3-pyridin-4-ylbut-2-enal has a molecular weight of 147.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylbut-2-enal is sourced from PubChem (CID 130702758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).