(Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal

C13H17NO — CID 165143464

IUPAC(Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal
SMILESC/C=C(/C=O)N1C=CC=CC1=C(C)CC
InChIInChI=1S/C13H17NO/c1-4-11(3)13-8-6-7-9-14(13)12(5-2)10-15/h5-10H,4H2,1-3H3/b12-5-,13-11?
InChIKeyCOIDECBKDAPOSK-JXQOOABWSA-N
MW203.28 g/mol
LogP3.16
Rot. Bonds3

About (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal

(Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal (PubChem CID 165143464) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal.

Molecular Properties

Compound Name(Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal
PubChem CID165143464
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal
SMILESC/C=C(/C=O)N1C=CC=CC1=C(C)CC
InChIInChI=1S/C13H17NO/c1-4-11(3)13-8-6-7-9-14(13)12(5-2)10-15/h5-10H,4H2,1-3H3/b12-5-,13-11?
InChIKeyCOIDECBKDAPOSK-JXQOOABWSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.16
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'}

Analyze (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal?
The IUPAC name of (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal (CID 165143464) is (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal.
What is the SMILES notation for (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal?
The canonical SMILES for (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal is C/C=C(/C=O)N1C=CC=CC1=C(C)CC.
What is the InChIKey of (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal?
The InChIKey is COIDECBKDAPOSK-JXQOOABWSA-N. The full InChI is InChI=1S/C13H17NO/c1-4-11(3)13-8-6-7-9-14(13)12(5-2)10-15/h5-10H,4H2,1-3H3/b12-5-,13-11?.
What are the key properties of (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal?
(Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal has a molecular weight of 203.28 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-butan-2-ylidene-1-pyridinyl)but-2-enal is sourced from PubChem (CID 165143464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).