4-nitro-1-propylpyrrole-2-carboxylic acid

C8H10N2O4 — CID 15748452

IUPAC4-nitro-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-3-9-5-6(10(13)14)4-7(9)8(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyFTWWVHHTRYGHLX-UHFFFAOYSA-N
MW198.18 g/mol
LogP1.50
Rot. Bonds4

About 4-nitro-1-propylpyrrole-2-carboxylic acid

4-nitro-1-propylpyrrole-2-carboxylic acid (PubChem CID 15748452) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 4-nitro-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-propylpyrrole-2-carboxylic acid
PubChem CID15748452
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name4-nitro-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-3-9-5-6(10(13)14)4-7(9)8(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyFTWWVHHTRYGHLX-UHFFFAOYSA-N
XLogP1.50
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 4-nitro-1-propylpyrrole-2-carboxylic acid (CID 15748452) is 4-nitro-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-nitro-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-nitro-1-propylpyrrole-2-carboxylic acid is CCCn1cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 4-nitro-1-propylpyrrole-2-carboxylic acid?
The InChIKey is FTWWVHHTRYGHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-2-3-9-5-6(10(13)14)4-7(9)8(11)12/h4-5H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-nitro-1-propylpyrrole-2-carboxylic acid?
4-nitro-1-propylpyrrole-2-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 15748452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).