1-methyl-4-nitropyrrole-2-carboxylic acid

C6H6N2O4 — CID 2736915

IUPAC1-methyl-4-nitropyrrole-2-carboxylic acid
SMILESCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C6H6N2O4/c1-7-3-4(8(11)12)2-5(7)6(9)10/h2-3H,1H3,(H,9,10)
InChIKeyGEGNYFQOFWUIFG-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.63
Rot. Bonds2

About 1-methyl-4-nitropyrrole-2-carboxylic acid

1-methyl-4-nitropyrrole-2-carboxylic acid (PubChem CID 2736915) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 1-methyl-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-nitropyrrole-2-carboxylic acid
PubChem CID2736915
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name1-methyl-4-nitropyrrole-2-carboxylic acid
SMILESCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C6H6N2O4/c1-7-3-4(8(11)12)2-5(7)6(9)10/h2-3H,1H3,(H,9,10)
InChIKeyGEGNYFQOFWUIFG-UHFFFAOYSA-N
XLogP0.63
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.63
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 1-methyl-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-nitropyrrole-2-carboxylic acid (CID 2736915) is 1-methyl-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-nitropyrrole-2-carboxylic acid is Cn1cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-methyl-4-nitropyrrole-2-carboxylic acid?
The InChIKey is GEGNYFQOFWUIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-7-3-4(8(11)12)2-5(7)6(9)10/h2-3H,1H3,(H,9,10).
What are the key properties of 1-methyl-4-nitropyrrole-2-carboxylic acid?
1-methyl-4-nitropyrrole-2-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 2736915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).