1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde

C8H7NO3 — CID 144780086

IUPAC1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)C=O)cc1C=O
InChIInChI=1S/C8H7NO3/c1-9-3-6(8(12)5-11)2-7(9)4-10/h2-5H,1H3
InChIKeyHNMVNPDTFLFLNZ-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.22
Rot. Bonds3

About 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde

1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde (PubChem CID 144780086) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde
PubChem CID144780086
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde
SMILESCn1cc(C(=O)C=O)cc1C=O
InChIInChI=1S/C8H7NO3/c1-9-3-6(8(12)5-11)2-7(9)4-10/h2-5H,1H3
InChIKeyHNMVNPDTFLFLNZ-UHFFFAOYSA-N
XLogP0.22
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine
CID 144780085
4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
CID 3728632
1-methylpyrrole-2,4-dicarbaldehyde
CID 12676271
4-ethynyl-1-methylpyrrole-2-carbaldehyde
CID 155973810
4-(difluoromethyl)-1-methylpyrrole-2-carbaldehyde
CID 84650848
methane;methoxymethane;1-methylpyrrole-2,4-dicarbaldehyde
CID 143005650
4-(4-bromophenyl)-1-methylpyrrole-2-carbaldehyde
CID 83488779
2-(1-methylbenzimidazol-5-yl)-2-oxoacetaldehyde
CID 83530521
N-(5-formyl-1-methylpyrrol-3-yl)-1,5-dimethylpyrrole-2-carboxamide
CID 143099078
1-methyl-4-pentadecylpyrrole-2-carbaldehyde
CID 20503632
5-N-(1,5-dimethylpyrrol-3-yl)-2-N-(5-formyl-1-methylpyrrol-3-yl)-1-methylpyrrole-2,5-dicarboxamide
CID 143099090
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde?
The IUPAC name of 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde (CID 144780086) is 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde.
What is the SMILES notation for 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde?
The canonical SMILES for 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde is Cn1cc(C(=O)C=O)cc1C=O.
What is the InChIKey of 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde?
The InChIKey is HNMVNPDTFLFLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-9-3-6(8(12)5-11)2-7(9)4-10/h2-5H,1H3.
What are the key properties of 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde?
1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde has a molecular weight of 165.15 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde is sourced from PubChem (CID 144780086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).