1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde

C13H12ClNO2 — CID 66407918

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
SMILESCOc1ccc(Cl)cc1Cn1ccc(C=O)c1
InChIInChI=1S/C13H12ClNO2/c1-17-13-3-2-12(14)6-11(13)8-15-5-4-10(7-15)9-16/h2-7,9H,8H2,1H3
InChIKeyNLIFOQCYQVNKCZ-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.01
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde

1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde (PubChem CID 66407918) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
PubChem CID66407918
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
SMILESCOc1ccc(Cl)cc1Cn1ccc(C=O)c1
InChIInChI=1S/C13H12ClNO2/c1-17-13-3-2-12(14)6-11(13)8-15-5-4-10(7-15)9-16/h2-7,9H,8H2,1H3
InChIKeyNLIFOQCYQVNKCZ-UHFFFAOYSA-N
XLogP3.01
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66409449
1-[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrol-3-yl]ethanol
CID 79107502
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 13147290
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283
3-[(4-chloropyrazol-1-yl)methyl]-4-methoxybenzaldehyde
CID 3589177
3-(imidazol-1-ylmethyl)-4-methoxybenzaldehyde chloride
CID 53350504
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
CID 24650224
2-[(5-chloro-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83209123
2-[(5-chloro-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222884
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde (CID 66407918) is 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde is COc1ccc(Cl)cc1Cn1ccc(C=O)c1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is NLIFOQCYQVNKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c1-17-13-3-2-12(14)6-11(13)8-15-5-4-10(7-15)9-16/h2-7,9H,8H2,1H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde?
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 249.70 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 66407918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).