(3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one

C8H7NO — CID 102087813

IUPAC(3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one
SMILESO=C=C/C=C/C1=NC=CC1
InChIInChI=1S/C8H7NO/c10-7-2-1-4-8-5-3-6-9-8/h1-4,6H,5H2/b4-1+
InChIKeyDMVMVFNVPCTTSP-DAFODLJHSA-N
MW133.15 g/mol
LogP1.29
Rot. Bonds2

About (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one

(3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one (PubChem CID 102087813) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one.

Molecular Properties

Compound Name(3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one
PubChem CID102087813
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name(3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one
SMILESO=C=C/C=C/C1=NC=CC1
InChIInChI=1S/C8H7NO/c10-7-2-1-4-8-5-3-6-9-8/h1-4,6H,5H2/b4-1+
InChIKeyDMVMVFNVPCTTSP-DAFODLJHSA-N
XLogP1.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one?
The IUPAC name of (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one (CID 102087813) is (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one.
What is the SMILES notation for (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one?
The canonical SMILES for (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one is O=C=C/C=C/C1=NC=CC1.
What is the InChIKey of (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one?
The InChIKey is DMVMVFNVPCTTSP-DAFODLJHSA-N. The full InChI is InChI=1S/C8H7NO/c10-7-2-1-4-8-5-3-6-9-8/h1-4,6H,5H2/b4-1+.
What are the key properties of (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one?
(3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one has a molecular weight of 133.15 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(3H-pyrrol-2-yl)buta-1,3-dien-1-one is sourced from PubChem (CID 102087813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).