1-methylpyrrole-2,3,5-tricarbaldehyde

C8H7NO3 — CID 12914965

IUPAC1-methylpyrrole-2,3,5-tricarbaldehyde
SMILESCn1c(C=O)cc(C=O)c1C=O
InChIInChI=1S/C8H7NO3/c1-9-7(4-11)2-6(3-10)8(9)5-12/h2-5H,1H3
InChIKeyHYVBVFCWEMUUAY-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.46
Rot. Bonds3

About 1-methylpyrrole-2,3,5-tricarbaldehyde

1-methylpyrrole-2,3,5-tricarbaldehyde (PubChem CID 12914965) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 1-methylpyrrole-2,3,5-tricarbaldehyde.

Molecular Properties

Compound Name1-methylpyrrole-2,3,5-tricarbaldehyde
PubChem CID12914965
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name1-methylpyrrole-2,3,5-tricarbaldehyde
SMILESCn1c(C=O)cc(C=O)c1C=O
InChIInChI=1S/C8H7NO3/c1-9-7(4-11)2-6(3-10)8(9)5-12/h2-5H,1H3
InChIKeyHYVBVFCWEMUUAY-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethylpyrrolo[2,3-d]imidazole-5-carbaldehyde
CID 84651560
2-(2-aminoacetyl)-6-methylfuro[2,3-b]pyrrole-5-carbaldehyde
CID 82610277
6-methylthieno[2,3-b]pyrrole-5-carbaldehyde
CID 96633320
1-methylpyrrole-2,4-dicarbaldehyde
CID 12676271
1-methylpyrrolo[3,2-c]pyridine-2-carbaldehyde
CID 82415580
5-amino-1,4-dimethylindole-2-carbaldehyde
CID 89147541
5-ethyl-2-oxo-1-propylpyridine-3-carbaldehyde
CID 13169255
1,7-dimethylpyrrolo[2,3-c]pyridine-2-carbaldehyde
CID 166475948
5-chloro-7-fluoro-1-methylindole-2-carbaldehyde
CID 105465519
5-chloro-1-methylpyrrolo[3,2-b]pyridine-2-carbaldehyde
CID 84665767
2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde
CID 96610310
5-methoxy-1,7-dimethylindole-2-carbaldehyde
CID 105455211

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrole-2,3,5-tricarbaldehyde?
The IUPAC name of 1-methylpyrrole-2,3,5-tricarbaldehyde (CID 12914965) is 1-methylpyrrole-2,3,5-tricarbaldehyde.
What is the SMILES notation for 1-methylpyrrole-2,3,5-tricarbaldehyde?
The canonical SMILES for 1-methylpyrrole-2,3,5-tricarbaldehyde is Cn1c(C=O)cc(C=O)c1C=O.
What is the InChIKey of 1-methylpyrrole-2,3,5-tricarbaldehyde?
The InChIKey is HYVBVFCWEMUUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-9-7(4-11)2-6(3-10)8(9)5-12/h2-5H,1H3.
What are the key properties of 1-methylpyrrole-2,3,5-tricarbaldehyde?
1-methylpyrrole-2,3,5-tricarbaldehyde has a molecular weight of 165.15 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrole-2,3,5-tricarbaldehyde is sourced from PubChem (CID 12914965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).