4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde

C10H10N2O3S — CID 96593095

IUPAC4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2c[nH]c(C=O)c2)[nH]1
InChIInChI=1S/C10H10N2O3S/c1-16(14,15)10-3-2-9(12-10)7-4-8(6-13)11-5-7/h2-6,11-12H,1H3
InChIKeyNWDXHTYJHWMQSL-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.23
Rot. Bonds3

About 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde

4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde (PubChem CID 96593095) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde
PubChem CID96593095
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde
SMILESCS(=O)(=O)c1ccc(-c2c[nH]c(C=O)c2)[nH]1
InChIInChI=1S/C10H10N2O3S/c1-16(14,15)10-3-2-9(12-10)7-4-8(6-13)11-5-7/h2-6,11-12H,1H3
InChIKeyNWDXHTYJHWMQSL-UHFFFAOYSA-N
XLogP1.23
TPSA82.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
CID 117001506
4-(3,4-dimethylphenyl)-1H-pyrrole-2-carbaldehyde
CID 117001505
4-(3,4-dichlorophenyl)-1H-pyrrole-2-carbaldehyde
CID 96591689
4-(2-chlorophenyl)-1H-pyrrole-2-carbaldehyde
CID 87584158
4-(2-methylsulfonylethyl)-1H-pyrrole-2-carbaldehyde
CID 96619733
4-iodo-1H-pyrrole-2-carbaldehyde
CID 4671953
5-(4-ethylphenyl)-1H-pyrrole-2-carbaldehyde
CID 82397817
5-(4-bromophenyl)-1H-pyrrole-2-carbaldehyde
CID 82382889
4-iodo-2-methylsulfonyl-1H-pyrrole
CID 59772695
4-(5-methyl-1H-pyrazole-3-carbonyl)-1H-pyrrole-2-carbaldehyde
CID 82396958
5-pyrimidin-5-yl-1H-pyrrole-2-carbaldehyde
CID 82411716
4-(3-oxoprop-1-enyl)-1H-pyrrole-2-carbaldehyde
CID 169458688

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde (CID 96593095) is 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde is CS(=O)(=O)c1ccc(-c2c[nH]c(C=O)c2)[nH]1.
What is the InChIKey of 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is NWDXHTYJHWMQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-16(14,15)10-3-2-9(12-10)7-4-8(6-13)11-5-7/h2-6,11-12H,1H3.
What are the key properties of 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde?
4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 238.27 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonyl-1H-pyrrol-2-yl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 96593095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).