2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid

C14H15N3O3 — CID 90117871

IUPAC2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NN)ccc1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-8-3-4-9(2)17(8)12-7-10(13(18)16-15)5-6-11(12)14(19)20/h3-7H,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyVTEOEZZCPIDOEZ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.40
Rot. Bonds3

About 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid (PubChem CID 90117871) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid
PubChem CID90117871
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(C(=O)NN)ccc1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-8-3-4-9(2)17(8)12-7-10(13(18)16-15)5-6-11(12)14(19)20/h3-7H,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyVTEOEZZCPIDOEZ-UHFFFAOYSA-N
XLogP1.40
TPSA97.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid (CID 90117871) is 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid is Cc1ccc(C)n1-c1cc(C(=O)NN)ccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid?
The InChIKey is VTEOEZZCPIDOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-8-3-4-9(2)17(8)12-7-10(13(18)16-15)5-6-11(12)14(19)20/h3-7H,15H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-4-(hydrazinecarbonyl)benzoic acid is sourced from PubChem (CID 90117871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).