4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde

C8H7NO2 — CID 169458688

IUPAC4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde
SMILESO=CC=Cc1c[nH]c(C=O)c1
InChIInChI=1S/C8H7NO2/c10-3-1-2-7-4-8(6-11)9-5-7/h1-6,9H
InChIKeyCUTWUTSKFSCWTI-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.04
Rot. Bonds3

About 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde

4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 169458688) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde
PubChem CID169458688
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde
SMILESO=CC=Cc1c[nH]c(C=O)c1
InChIInChI=1S/C8H7NO2/c10-3-1-2-7-4-8(6-11)9-5-7/h1-6,9H
InChIKeyCUTWUTSKFSCWTI-UHFFFAOYSA-N
XLogP1.04
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.04
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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Related Compounds

2-oxo-5-(3-oxoprop-1-enyl)-1H-pyridine-3-carbonitrile
CID 169459058
4-iodo-1H-pyrrole-2-carbaldehyde
CID 4671953
3-(2-oxo-1H-pyridin-4-yl)prop-2-enal
CID 169458694
2-ethenyl-4-prop-1-enyl-1H-pyrrole
CID 123523281
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
(E)-3-(3,5-dimethylphenyl)prop-2-enal
CID 21498051
3-(3,5-dihydroxyphenyl)prop-2-enal
CID 54245519
2-hydroxy-4-(3-oxoprop-1-enyl)benzoic acid
CID 169459350
3-(2,6-dichloro-4-pyridinyl)prop-2-enal
CID 169460002
alumane;(E)-3-phenylprop-2-enal
CID 173462374
2-hydroxy-4-(3-oxoprop-1-enyl)benzaldehyde
CID 169458960
6-oxo-4-[(E)-3-oxoprop-1-enyl]pyran-2-carboxylate
CID 102515159

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde (CID 169458688) is 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde is O=CC=Cc1c[nH]c(C=O)c1.
What is the InChIKey of 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is CUTWUTSKFSCWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-3-1-2-7-4-8(6-11)9-5-7/h1-6,9H.
What are the key properties of 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde?
4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 149.15 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 169458688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).