5-nitro-1H-pyrrole-2-carbonyl chloride

C5H3ClN2O3 — CID 28776566

IUPAC5-nitro-1H-pyrrole-2-carbonyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H3ClN2O3/c6-5(9)3-1-2-4(7-3)8(10)11/h1-2,7H
InChIKeyYYRGDIDVZPUAKV-UHFFFAOYSA-N
MW174.54 g/mol
LogP1.30
Rot. Bonds2

About 5-nitro-1H-pyrrole-2-carbonyl chloride

5-nitro-1H-pyrrole-2-carbonyl chloride (PubChem CID 28776566) has the molecular formula C5H3ClN2O3 and a molecular weight of 174.54 g/mol. Its IUPAC name is 5-nitro-1H-pyrrole-2-carbonyl chloride.

Molecular Properties

Compound Name5-nitro-1H-pyrrole-2-carbonyl chloride
PubChem CID28776566
Molecular FormulaC5H3ClN2O3
Molecular Weight174.54 g/mol
Exact Mass173.98
IUPAC Name5-nitro-1H-pyrrole-2-carbonyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C5H3ClN2O3/c6-5(9)3-1-2-4(7-3)8(10)11/h1-2,7H
InChIKeyYYRGDIDVZPUAKV-UHFFFAOYSA-N
XLogP1.30
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.54
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 5-nitro-1H-pyrrole-2-carbonyl chloride?
The IUPAC name of 5-nitro-1H-pyrrole-2-carbonyl chloride (CID 28776566) is 5-nitro-1H-pyrrole-2-carbonyl chloride.
What is the SMILES notation for 5-nitro-1H-pyrrole-2-carbonyl chloride?
The canonical SMILES for 5-nitro-1H-pyrrole-2-carbonyl chloride is O=C(Cl)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 5-nitro-1H-pyrrole-2-carbonyl chloride?
The InChIKey is YYRGDIDVZPUAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClN2O3/c6-5(9)3-1-2-4(7-3)8(10)11/h1-2,7H.
What are the key properties of 5-nitro-1H-pyrrole-2-carbonyl chloride?
5-nitro-1H-pyrrole-2-carbonyl chloride has a molecular weight of 174.54 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-pyrrole-2-carbonyl chloride is sourced from PubChem (CID 28776566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).