2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid

C10H7ClN2O3 — CID 135510268

IUPAC2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)[nH]c(CCl)nc2c1
InChIInChI=1S/C10H7ClN2O3/c11-4-8-12-7-3-5(10(15)16)1-2-6(7)9(14)13-8/h1-3H,4H2,(H,15,16)(H,12,13,14)
InChIKeyLRLKSPKVLXAACO-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.36
Rot. Bonds2

About 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid

2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid (PubChem CID 135510268) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
PubChem CID135510268
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)[nH]c(CCl)nc2c1
InChIInChI=1S/C10H7ClN2O3/c11-4-8-12-7-3-5(10(15)16)1-2-6(7)9(14)13-8/h1-3H,4H2,(H,15,16)(H,12,13,14)
InChIKeyLRLKSPKVLXAACO-UHFFFAOYSA-N
XLogP1.36
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Guanidino-4-(methylcarbamoyl)benzoic acid
CID 506096
4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid
CID 135681222
Methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylate
CID 135520070
9-oxo-1H,2H,3H,9H-pyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 2394026
2-(3-Chlorobenzyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
CID 135817238
12-oxo-6H,7H,8H,9H,10H,12H-azepino[2,1-b]quinazoline-3-carboxylic acid
CID 2394058
4-Oxo-3,4-dihydroquinazoline-7-carboxylic acid
CID 135483588
2-[(7-methyl-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid
CID 135495496
11-Oxo-6,8,9,11-tetrahydro-7H-pyrido[2,1-b]quinazoline-3-carboxylic acid
CID 13911945
4-(4-Oxo-3,4-dihydroquinazolin-2-yl)benzoic acid
CID 136026196
7-Quinazolinecarboxylic acid, 3,4-dihydro-2-methyl-3-(2-methylphenyl)-4-oxo-
CID 64036
7-Quinazolinecarboxylic acid, 3,4-dihydro-3-(2-chlorophenyl)-2-methyl-4-oxo-
CID 3057634

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid?
The IUPAC name of 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid (CID 135510268) is 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)[nH]c(CCl)nc2c1.
What is the InChIKey of 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid?
The InChIKey is LRLKSPKVLXAACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-4-8-12-7-3-5(10(15)16)1-2-6(7)9(14)13-8/h1-3H,4H2,(H,15,16)(H,12,13,14).
What are the key properties of 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid?
2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid has a molecular weight of 238.63 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-oxo-3H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 135510268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).