quinazoline-4,5,7,8-tetracarboxylic acid

C12H6N2O8 — CID 139964547

IUPACquinazoline-4,5,7,8-tetracarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2c(C(=O)O)ncnc2c1C(=O)O
InChIInChI=1S/C12H6N2O8/c15-9(16)3-1-4(10(17)18)6(11(19)20)7-5(3)8(12(21)22)14-2-13-7/h1-2H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyUUTODDQUXCERKG-UHFFFAOYSA-N
MW306.19 g/mol
LogP0.42
Rot. Bonds4

About quinazoline-4,5,7,8-tetracarboxylic acid

quinazoline-4,5,7,8-tetracarboxylic acid (PubChem CID 139964547) has the molecular formula C12H6N2O8 and a molecular weight of 306.19 g/mol. Its IUPAC name is quinazoline-4,5,7,8-tetracarboxylic acid.

Molecular Properties

Compound Namequinazoline-4,5,7,8-tetracarboxylic acid
PubChem CID139964547
Molecular FormulaC12H6N2O8
Molecular Weight306.19 g/mol
Exact Mass306.01
IUPAC Namequinazoline-4,5,7,8-tetracarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)c2c(C(=O)O)ncnc2c1C(=O)O
InChIInChI=1S/C12H6N2O8/c15-9(16)3-1-4(10(17)18)6(11(19)20)7-5(3)8(12(21)22)14-2-13-7/h1-2H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyUUTODDQUXCERKG-UHFFFAOYSA-N
XLogP0.42
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

quinoline-3,4,5,7,8-pentacarboxylic acid
CID 22158789
quinoline-3,5,7,8-tetracarboxylic acid
CID 22158765
6-methylpyrimidine-4,5-dicarboxylic acid
CID 90696614
pyridine-2,3,5,6-tetracarboxylic acid
CID 2305107
2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid
CID 19800639
3,5,10,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,5,7(11),8,12,14-heptaene-9,13,15-tricarboxylic acid
CID 135444601
4-aminopyrido[3,2-d]pyrimidine-8-carboxylic acid
CID 89372882
8-chloroquinazoline-4-carboxylic acid
CID 105462454
8-methylquinazoline-4-carboxylic acid
CID 124706584
5,6-dihydroxybenzene-1,2,4-tricarboxylic acid
CID 139947504
3-acetylbenzene-1,2,4,5-tetracarboxylic acid
CID 139743512
3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid
CID 156905742

Frequently Asked Questions

What is the IUPAC name of quinazoline-4,5,7,8-tetracarboxylic acid?
The IUPAC name of quinazoline-4,5,7,8-tetracarboxylic acid (CID 139964547) is quinazoline-4,5,7,8-tetracarboxylic acid.
What is the SMILES notation for quinazoline-4,5,7,8-tetracarboxylic acid?
The canonical SMILES for quinazoline-4,5,7,8-tetracarboxylic acid is O=C(O)c1cc(C(=O)O)c2c(C(=O)O)ncnc2c1C(=O)O.
What is the InChIKey of quinazoline-4,5,7,8-tetracarboxylic acid?
The InChIKey is UUTODDQUXCERKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O8/c15-9(16)3-1-4(10(17)18)6(11(19)20)7-5(3)8(12(21)22)14-2-13-7/h1-2H,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of quinazoline-4,5,7,8-tetracarboxylic acid?
quinazoline-4,5,7,8-tetracarboxylic acid has a molecular weight of 306.19 g/mol, XLogP of 0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinazoline-4,5,7,8-tetracarboxylic acid is sourced from PubChem (CID 139964547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).