2-carbamoyl-1H-pyrrole-3-sulfinic acid

C5H6N2O3S — CID 174375881

IUPAC2-carbamoyl-1H-pyrrole-3-sulfinic acid
SMILESNC(=O)c1[nH]ccc1S(=O)O
InChIInChI=1S/C5H6N2O3S/c6-5(8)4-3(11(9)10)1-2-7-4/h1-2,7H,(H2,6,8)(H,9,10)
InChIKeyVBCFAECTJLBLRE-UHFFFAOYSA-N
MW174.18 g/mol
LogP-0.31
Rot. Bonds2

About 2-carbamoyl-1H-pyrrole-3-sulfinic acid

2-carbamoyl-1H-pyrrole-3-sulfinic acid (PubChem CID 174375881) has the molecular formula C5H6N2O3S and a molecular weight of 174.18 g/mol. Its IUPAC name is 2-carbamoyl-1H-pyrrole-3-sulfinic acid.

Molecular Properties

Compound Name2-carbamoyl-1H-pyrrole-3-sulfinic acid
PubChem CID174375881
Molecular FormulaC5H6N2O3S
Molecular Weight174.18 g/mol
Exact Mass174.01
IUPAC Name2-carbamoyl-1H-pyrrole-3-sulfinic acid
SMILESNC(=O)c1[nH]ccc1S(=O)O
InChIInChI=1S/C5H6N2O3S/c6-5(8)4-3(11(9)10)1-2-7-4/h1-2,7H,(H2,6,8)(H,9,10)
InChIKeyVBCFAECTJLBLRE-UHFFFAOYSA-N
XLogP-0.31
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-1H-pyrrole-3-sulfinic acid?
The IUPAC name of 2-carbamoyl-1H-pyrrole-3-sulfinic acid (CID 174375881) is 2-carbamoyl-1H-pyrrole-3-sulfinic acid.
What is the SMILES notation for 2-carbamoyl-1H-pyrrole-3-sulfinic acid?
The canonical SMILES for 2-carbamoyl-1H-pyrrole-3-sulfinic acid is NC(=O)c1[nH]ccc1S(=O)O.
What is the InChIKey of 2-carbamoyl-1H-pyrrole-3-sulfinic acid?
The InChIKey is VBCFAECTJLBLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S/c6-5(8)4-3(11(9)10)1-2-7-4/h1-2,7H,(H2,6,8)(H,9,10).
What are the key properties of 2-carbamoyl-1H-pyrrole-3-sulfinic acid?
2-carbamoyl-1H-pyrrole-3-sulfinic acid has a molecular weight of 174.18 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-1H-pyrrole-3-sulfinic acid is sourced from PubChem (CID 174375881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).