1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile

C12H9N3O4S — CID 114653403

IUPAC1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile
SMILESCS(=O)(=O)c1cccc(-n2cccc2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4S/c1-20(18,19)11-6-2-5-10(12(11)15(16)17)14-7-3-4-9(14)8-13/h2-7H,1H3
InChIKeyXIUKYTWBATYJTL-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.66
Rot. Bonds3

About 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile

1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile (PubChem CID 114653403) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile
PubChem CID114653403
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile
SMILESCS(=O)(=O)c1cccc(-n2cccc2C#N)c1[N+](=O)[O-]
InChIInChI=1S/C12H9N3O4S/c1-20(18,19)11-6-2-5-10(12(11)15(16)17)14-7-3-4-9(14)8-13/h2-7H,1H3
InChIKeyXIUKYTWBATYJTL-UHFFFAOYSA-N
XLogP1.66
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133414393
1-(5-methyl-4-nitro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653217
1-(3-nitro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653386
5-methoxy-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133393815
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
2-(furan-2-yl)-5-[4-(3-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 133393395
2,5-dimethyl-1-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 82000116
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile (CID 114653403) is 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile is CS(=O)(=O)c1cccc(-n2cccc2C#N)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile?
The InChIKey is XIUKYTWBATYJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-20(18,19)11-6-2-5-10(12(11)15(16)17)14-7-3-4-9(14)8-13/h2-7H,1H3.
What are the key properties of 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile?
1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile has a molecular weight of 291.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-nitrophenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114653403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).