4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde

C12H9NO3 — CID 84723705

IUPAC4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2ccc(O)cc2)c[nH]1
InChIInChI=1S/C12H9NO3/c14-7-10-5-9(6-13-10)12(16)8-1-3-11(15)4-2-8/h1-7,13,15H
InChIKeyIXBPCQKMESVEHJ-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.76
Rot. Bonds3

About 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde

4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 84723705) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde
PubChem CID84723705
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESO=Cc1cc(C(=O)c2ccc(O)cc2)c[nH]1
InChIInChI=1S/C12H9NO3/c14-7-10-5-9(6-13-10)12(16)8-1-3-11(15)4-2-8/h1-7,13,15H
InChIKeyIXBPCQKMESVEHJ-UHFFFAOYSA-N
XLogP1.76
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-nitrobenzoyl)-1H-pyrrole-2-carbaldehyde
CID 42597018
4-(3-chlorobenzoyl)-1H-pyrrole-2-carbaldehyde
CID 82389894
4-(1,3-thiazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde
CID 82396036
4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde
CID 82396958
4-(3-methyl-1,2-oxazole-4-carbonyl)-1H-pyrrole-2-carbaldehyde
CID 82396748
N-hydroxy-3-[4-(4-methylbenzoyl)-1H-pyrrol-2-yl]prop-2-enamide
CID 4014
(4-hydroxyphenyl)-phenylmethanone
CID 139062648
4-[3-(dimethylamino)propanoyl]-1H-pyrrole-2-carbaldehyde
CID 82401238
bis(4-hydroxyphenyl)methanone;isocyanic acid
CID 175572279
4-iodo-1H-pyrrole-2-carbaldehyde
CID 4671953
bis(4-hydroxy-3,5-dimethylphenyl)methanone;bis(4-hydroxyphenyl)methanone
CID 159747693
(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 19890098

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde (CID 84723705) is 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde is O=Cc1cc(C(=O)c2ccc(O)cc2)c[nH]1.
What is the InChIKey of 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is IXBPCQKMESVEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-7-10-5-9(6-13-10)12(16)8-1-3-11(15)4-2-8/h1-7,13,15H.
What are the key properties of 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde?
4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 215.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybenzoyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 84723705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).