1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid

C9H12N2O6S — CID 61292578

IUPAC1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
SMILESCCS(=O)(=O)CCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H12N2O6S/c1-2-18(16,17)4-3-10-6-7(11(14)15)5-8(10)9(12)13/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyKVZWPOODYAJDIJ-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.53
Rot. Bonds6

About 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid

1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid (PubChem CID 61292578) has the molecular formula C9H12N2O6S and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
PubChem CID61292578
Molecular FormulaC9H12N2O6S
Molecular Weight276.27 g/mol
Exact Mass276.04
IUPAC Name1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
SMILESCCS(=O)(=O)CCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H12N2O6S/c1-2-18(16,17)4-3-10-6-7(11(14)15)5-8(10)9(12)13/h5-6H,2-4H2,1H3,(H,12,13)
InChIKeyKVZWPOODYAJDIJ-UHFFFAOYSA-N
XLogP0.53
TPSA119.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
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

1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
CID 61293687
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
CID 61292573
1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 66153570
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 65162891
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
4-nitro-1-sulfanylpyrrole-2-carboxylic acid
CID 154540538
1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292950

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid (CID 61292578) is 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid is CCS(=O)(=O)CCn1cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid?
The InChIKey is KVZWPOODYAJDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O6S/c1-2-18(16,17)4-3-10-6-7(11(14)15)5-8(10)9(12)13/h5-6H,2-4H2,1H3,(H,12,13).
What are the key properties of 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid?
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 61292578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).