2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid

C16H12N4O4 — CID 86625320

IUPAC2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1Nc1ncc2ccc(C(=O)O)cc2n1
InChIInChI=1S/C16H12N4O4/c1-9-2-5-12(20(23)24)7-13(9)18-16-17-8-11-4-3-10(15(21)22)6-14(11)19-16/h2-8H,1H3,(H,21,22)(H,17,18,19)
InChIKeyIRDJYJGAUZTHKY-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.29
Rot. Bonds4

About 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid

2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid (PubChem CID 86625320) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid
PubChem CID86625320
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])cc1Nc1ncc2ccc(C(=O)O)cc2n1
InChIInChI=1S/C16H12N4O4/c1-9-2-5-12(20(23)24)7-13(9)18-16-17-8-11-4-3-10(15(21)22)6-14(11)19-16/h2-8H,1H3,(H,21,22)(H,17,18,19)
InChIKeyIRDJYJGAUZTHKY-UHFFFAOYSA-N
XLogP3.29
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid?
The IUPAC name of 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid (CID 86625320) is 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid?
The canonical SMILES for 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid is Cc1ccc([N+](=O)[O-])cc1Nc1ncc2ccc(C(=O)O)cc2n1.
What is the InChIKey of 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid?
The InChIKey is IRDJYJGAUZTHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-9-2-5-12(20(23)24)7-13(9)18-16-17-8-11-4-3-10(15(21)22)6-14(11)19-16/h2-8H,1H3,(H,21,22)(H,17,18,19).
What are the key properties of 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid?
2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid has a molecular weight of 324.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroanilino)quinazoline-7-carboxylic acid is sourced from PubChem (CID 86625320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).