2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid

C16H20N2O3 — CID 135711228

IUPAC2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid
SMILESCCCCCCCc1nc2ccc(C(=O)O)cc2c(=O)[nH]1
InChIInChI=1S/C16H20N2O3/c1-2-3-4-5-6-7-14-17-13-9-8-11(16(20)21)10-12(13)15(19)18-14/h8-10H,2-7H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyYPVURATXQOTBCJ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.13
Rot. Bonds7

About 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid

2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid (PubChem CID 135711228) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid
PubChem CID135711228
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid
SMILESCCCCCCCc1nc2ccc(C(=O)O)cc2c(=O)[nH]1
InChIInChI=1S/C16H20N2O3/c1-2-3-4-5-6-7-14-17-13-9-8-11(16(20)21)10-12(13)15(19)18-14/h8-10H,2-7H2,1H3,(H,20,21)(H,17,18,19)
InChIKeyYPVURATXQOTBCJ-UHFFFAOYSA-N
XLogP3.13
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-butyl-6-(hydroxymethyl)-3H-quinazolin-4-one
CID 135689363
2-[3-(diethylamino)propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586689
2-hexyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 136951222
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-heptadecylterephthalic acid
CID 19597057
3-butyl-2-pentylquinoline-6-carboxylic acid
CID 139039359
3-butyl-4-chloro-2-methylquinoline-6-carboxylic acid
CID 3117143
3,4-didodecylbenzoic acid
CID 71073316
6-benzoyl-2-heptadecyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137243514
6-fluoro-2-(3-methoxypropyl)-3H-quinazolin-4-one
CID 154775058
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid?
The IUPAC name of 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid (CID 135711228) is 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid.
What is the SMILES notation for 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid?
The canonical SMILES for 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid is CCCCCCCc1nc2ccc(C(=O)O)cc2c(=O)[nH]1.
What is the InChIKey of 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid?
The InChIKey is YPVURATXQOTBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-3-4-5-6-7-14-17-13-9-8-11(16(20)21)10-12(13)15(19)18-14/h8-10H,2-7H2,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid?
2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-oxo-3H-quinazoline-6-carboxylic acid is sourced from PubChem (CID 135711228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).