1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde

C14H15NO3 — CID 43555151

IUPAC1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
SMILESCOc1ccc(Cn2cccc2C=O)cc1OC
InChIInChI=1S/C14H15NO3/c1-17-13-6-5-11(8-14(13)18-2)9-15-7-3-4-12(15)10-16/h3-8,10H,9H2,1-2H3
InChIKeyBBAMOLNXRFYWCP-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.37
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde

1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde (PubChem CID 43555151) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
PubChem CID43555151
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
SMILESCOc1ccc(Cn2cccc2C=O)cc1OC
InChIInChI=1S/C14H15NO3/c1-17-13-6-5-11(8-14(13)18-2)9-15-7-3-4-12(15)10-16/h3-8,10H,9H2,1-2H3
InChIKeyBBAMOLNXRFYWCP-UHFFFAOYSA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.37
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-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-2-yl]ethanol
CID 79106730
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 13147290
5-bromo-3-[(3,4-dimethoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 13494111
4-amino-1-[(3,4-dimethoxyphenyl)methyl]pyridin-2-one
CID 82484402
1-[(3,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)pyrrole
CID 174871893
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442
1-[(3-amino-4-methoxyphenyl)methyl]pyridin-2-one
CID 43111801
3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63812375
1-(1,2-oxazol-4-ylmethyl)pyrrole-2-carbaldehyde
CID 66410302
1-[(2,5-dimethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 66408774
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962
4-[(5-formylimidazol-1-yl)methyl]-2-methoxybenzonitrile
CID 22464402

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde (CID 43555151) is 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde is COc1ccc(Cn2cccc2C=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is BBAMOLNXRFYWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-17-13-6-5-11(8-14(13)18-2)9-15-7-3-4-12(15)10-16/h3-8,10H,9H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde?
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 245.28 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 43555151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).