4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde

C13H13NO — CID 117001505

IUPAC4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1ccc(-c2c[nH]c(C=O)c2)cc1C
InChIInChI=1S/C13H13NO/c1-9-3-4-11(5-10(9)2)12-6-13(8-15)14-7-12/h3-8,14H,1-2H3
InChIKeyJBMYYRKEVXMTFR-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.11
Rot. Bonds2

About 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde

4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 117001505) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
PubChem CID117001505
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1ccc(-c2c[nH]c(C=O)c2)cc1C
InChIInChI=1S/C13H13NO/c1-9-3-4-11(5-10(9)2)12-6-13(8-15)14-7-12/h3-8,14H,1-2H3
InChIKeyJBMYYRKEVXMTFR-UHFFFAOYSA-N
XLogP3.11
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylphenyl)-1H-pyridin-2-one
CID 90292651
4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
CID 117001506
5-(3,4-dimethylphenyl)-2-fluorobenzaldehyde
CID 22566637
1,2-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 20704293
4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde
CID 96593095
4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;2,3,6,7-tetramethylnaphthalene
CID 159618631
3-(3,4-dimethylphenyl)-1H-pyrrole;ethane
CID 154686407
5-(3,4-dimethylphenyl)-2-methylbenzenesulfonyl chloride
CID 82307954
4-(3,4-dimethylphenyl)-2-ethyl-1-methylbenzene
CID 123136977
4-(3,4-dimethylphenyl)-2-methyl-1,3-thiazole-5-carbaldehyde
CID 82128691
1,2-dimethyl-4-phenylbenzene;2H-triazole
CID 158820785
4-[2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,2-dimethylbenzene;4-[4-(3,4-dimethylphenyl)phenyl]-1,2-dimethylbenzene
CID 54517400

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde (CID 117001505) is 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde is Cc1ccc(-c2c[nH]c(C=O)c2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is JBMYYRKEVXMTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-3-4-11(5-10(9)2)12-6-13(8-15)14-7-12/h3-8,14H,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 199.25 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 117001505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).