1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde

C14H15NO — CID 177046996

IUPAC1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cccc(-c2cc(C=O)c(C)n2C)c1
InChIInChI=1S/C14H15NO/c1-10-5-4-6-12(7-10)14-8-13(9-16)11(2)15(14)3/h4-9H,1-3H3
InChIKeyXHBBJIZZZIJYIN-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.12
Rot. Bonds2

About 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde

1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde (PubChem CID 177046996) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde
PubChem CID177046996
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde
SMILESCc1cccc(-c2cc(C=O)c(C)n2C)c1
InChIInChI=1S/C14H15NO/c1-10-5-4-6-12(7-10)14-8-13(9-16)11(2)15(14)3/h4-9H,1-3H3
InChIKeyXHBBJIZZZIJYIN-UHFFFAOYSA-N
XLogP3.12
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde (CID 177046996) is 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde is Cc1cccc(-c2cc(C=O)c(C)n2C)c1.
What is the InChIKey of 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde?
The InChIKey is XHBBJIZZZIJYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-10-5-4-6-12(7-10)14-8-13(9-16)11(2)15(14)3/h4-9H,1-3H3.
What are the key properties of 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde?
1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde has a molecular weight of 213.28 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(3-methylphenyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 177046996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).