4-nitro-1H-pyrrole-2-carboxylic acid

C5H4N2O4 — CID 7016560

IUPAC4-nitro-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)
InChIKeySNWGRRCTCGASCN-UHFFFAOYSA-N
MW156.10 g/mol
LogP0.62
Rot. Bonds2

About 4-nitro-1H-pyrrole-2-carboxylic acid

4-nitro-1H-pyrrole-2-carboxylic acid (PubChem CID 7016560) has the molecular formula C5H4N2O4 and a molecular weight of 156.10 g/mol. Its IUPAC name is 4-nitro-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1H-pyrrole-2-carboxylic acid
PubChem CID7016560
Molecular FormulaC5H4N2O4
Molecular Weight156.10 g/mol
Exact Mass156.02
IUPAC Name4-nitro-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9)
InChIKeySNWGRRCTCGASCN-UHFFFAOYSA-N
XLogP0.62
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-nitro-1H-pyrrole-2-carboxylic acid (CID 7016560) is 4-nitro-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-nitro-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-nitro-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 4-nitro-1H-pyrrole-2-carboxylic acid?
The InChIKey is SNWGRRCTCGASCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4/c8-5(9)4-1-3(2-6-4)7(10)11/h1-2,6H,(H,8,9).
What are the key properties of 4-nitro-1H-pyrrole-2-carboxylic acid?
4-nitro-1H-pyrrole-2-carboxylic acid has a molecular weight of 156.10 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 7016560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).