2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid

C9H7N3O3 — CID 76851018

IUPAC2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid
SMILESNC1=NC(=O)C2C=C(C(=O)O)C=CC2=N1
InChIInChI=1S/C9H7N3O3/c10-9-11-6-2-1-4(8(14)15)3-5(6)7(13)12-9/h1-3,5H,(H,14,15)(H2,10,12,13)
InChIKeyPPNBEVONWAYTDD-UHFFFAOYSA-N
MW205.17 g/mol
LogP-0.52
Rot. Bonds1

About 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid

2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid (PubChem CID 76851018) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid
PubChem CID76851018
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid
SMILESNC1=NC(=O)C2C=C(C(=O)O)C=CC2=N1
InChIInChI=1S/C9H7N3O3/c10-9-11-6-2-1-4(8(14)15)3-5(6)7(13)12-9/h1-3,5H,(H,14,15)(H2,10,12,13)
InChIKeyPPNBEVONWAYTDD-UHFFFAOYSA-N
XLogP-0.52
TPSA105.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-6aH-phenanthridine-3-carboxylic acid
CID 118009871
Methyl 2-amino-4-oxo-4,4a-dihydroquinazoline-7-carboxylate
CID 59496681
2-oxo-3H-quinoline-7-carboxylic acid
CID 152026221
4-Butanoylimino-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 175352820
4-oxo-6H-quinazoline-6-carboxylic acid
CID 71303409
4-oxo-4aH-quinazoline-6-carboxylic acid
CID 71650412
2-oxo-4aH-quinoline-6-carboxylic acid
CID 72208352
2-oxo-4aH-quinoline-7-carboxylic acid
CID 73198806
6-chloro-4-oxo-4aH-quinazoline-7-carboxylic acid
CID 76026741
4-oxo-4aH-quinazoline-7-carboxylic acid
CID 76844855

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid?
The IUPAC name of 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid (CID 76851018) is 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid.
What is the SMILES notation for 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid?
The canonical SMILES for 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid is NC1=NC(=O)C2C=C(C(=O)O)C=CC2=N1.
What is the InChIKey of 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid?
The InChIKey is PPNBEVONWAYTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c10-9-11-6-2-1-4(8(14)15)3-5(6)7(13)12-9/h1-3,5H,(H,14,15)(H2,10,12,13).
What are the key properties of 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid?
2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid has a molecular weight of 205.17 g/mol, XLogP of -0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4aH-quinazoline-6-carboxylic acid is sourced from PubChem (CID 76851018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).