2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde

C7H8BrNO2 — CID 96610310

IUPAC2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde
SMILESCOc1cc(C=O)c(Br)n1C
InChIInChI=1S/C7H8BrNO2/c1-9-6(11-2)3-5(4-10)7(9)8/h3-4H,1-2H3
InChIKeyISEDNAHTULFWFA-UHFFFAOYSA-N
MW218.05 g/mol
LogP1.61
Rot. Bonds2

About 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde

2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde (PubChem CID 96610310) has the molecular formula C7H8BrNO2 and a molecular weight of 218.05 g/mol. Its IUPAC name is 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde
PubChem CID96610310
Molecular FormulaC7H8BrNO2
Molecular Weight218.05 g/mol
Exact Mass216.97
IUPAC Name2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde
SMILESCOc1cc(C=O)c(Br)n1C
InChIInChI=1S/C7H8BrNO2/c1-9-6(11-2)3-5(4-10)7(9)8/h3-4H,1-2H3
InChIKeyISEDNAHTULFWFA-UHFFFAOYSA-N
XLogP1.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2,4-dimethoxybenzaldehyde
CID 42626303
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
4-bromo-2-(methoxymethyl)-5-methylbenzaldehyde
CID 170290856
4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
CID 134869051
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
5-bromo-4-fluoro-2,3-dimethoxybenzaldehyde
CID 84710945
2,3-dibromo-4-hydroxy-5-methoxybenzaldehyde
CID 520452
2-amino-5-bromo-3-methoxybenzaldehyde
CID 15380445
6,7-dimethoxy-1-methyl-2-oxoquinoline-3-carbaldehyde
CID 18802197
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
2-bromo-3,5-dihydroxy-4-methoxybenzaldehyde
CID 24769860
3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
CID 3506623

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde?
The IUPAC name of 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde (CID 96610310) is 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde.
What is the SMILES notation for 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde?
The canonical SMILES for 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde is COc1cc(C=O)c(Br)n1C.
What is the InChIKey of 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde?
The InChIKey is ISEDNAHTULFWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2/c1-9-6(11-2)3-5(4-10)7(9)8/h3-4H,1-2H3.
What are the key properties of 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde?
2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde has a molecular weight of 218.05 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-1-methylpyrrole-3-carbaldehyde is sourced from PubChem (CID 96610310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).