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

C13H13NO — CID 117001506

IUPAC4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1cccc(-c2c[nH]c(C=O)c2)c1C
InChIInChI=1S/C13H13NO/c1-9-4-3-5-13(10(9)2)11-6-12(8-15)14-7-11/h3-8,14H,1-2H3
InChIKeyIUQMPODQYMBXDF-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.11
Rot. Bonds2

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

4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 117001506) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
PubChem CID117001506
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
SMILESCc1cccc(-c2c[nH]c(C=O)c2)c1C
InChIInChI=1S/C13H13NO/c1-9-4-3-5-13(10(9)2)11-6-12(8-15)14-7-11/h3-8,14H,1-2H3
InChIKeyIUQMPODQYMBXDF-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

4-(2-chlorophenyl)-1H-pyrrole-2-carbaldehyde
CID 87584158
4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
CID 117001505
4-(2,3-dimethylphenyl)benzaldehyde
CID 53426139
5-(2,3-dimethylphenyl)-1H-pyrimidin-2-one
CID 39781837
4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde
CID 96593095
1,1'-biphenyl;1,2-dimethyl-3-phenylbenzene
CID 173440409
1,2-dimethyl-3-phenylbenzene;ethane
CID 90738674
carbonic acid;1,2-dimethyl-3-phenylbenzene
CID 67785413
1-(3,4-dimethylphenyl)-2,3-dimethylbenzene;4-(3,4-dimethylphenyl)-1,2-dimethylbenzene
CID 143079541
4-(2,3-dimethylphenyl)-3-fluorobenzaldehyde
CID 81446712
3-(2,3-dimethylphenyl)-5-(trifluoromethoxy)benzaldehyde
CID 175670387
1-(3-fluorophenyl)-2,3-dimethylbenzene
CID 54184747

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde (CID 117001506) is 4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde is Cc1cccc(-c2c[nH]c(C=O)c2)c1C.
What is the InChIKey of 4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is IUQMPODQYMBXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-4-3-5-13(10(9)2)11-6-12(8-15)14-7-11/h3-8,14H,1-2H3.
What are the key properties of 4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde?
4-(2,3-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-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 117001506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).