2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid

C16H11ClN2O3 — CID 135817238

IUPAC2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)[nH]c(Cc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C16H11ClN2O3/c17-11-3-1-2-9(6-11)7-14-18-13-8-10(16(21)22)4-5-12(13)15(20)19-14/h1-6,8H,7H2,(H,21,22)(H,18,19,20)
InChIKeyZKCXRRXBYVUYSJ-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.87
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid

2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid (PubChem CID 135817238) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid
PubChem CID135817238
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)[nH]c(Cc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C16H11ClN2O3/c17-11-3-1-2-9(6-11)7-14-18-13-8-10(16(21)22)4-5-12(13)15(20)19-14/h1-6,8H,7H2,(H,21,22)(H,18,19,20)
InChIKeyZKCXRRXBYVUYSJ-UHFFFAOYSA-N
XLogP2.87
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Chloromethyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
CID 135510268
4-[(E)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]benzoic acid
CID 135681222
6-chloro-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-quinazolin-4-one
CID 136236975
8-chloro-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-quinazolin-4-one
CID 136236976
5-chloro-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-quinazolin-4-one
CID 136236995
(6E)-6-[(2,3-dichlorophenyl)methylidene]-12-oxo-7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-3-carboxylic acid
CID 6236333
(3E)-3-[(2,3-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6278153
[2-(3-chlorophenyl)-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135518453
Bas 07439033
CID 135422851
(3E)-3-[(3,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 5775281
(3E)-3-[(2,4-dichlorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6519480
2-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]benzoic acid
CID 135460608

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid (CID 135817238) is 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid is O=C(O)c1ccc2c(=O)[nH]c(Cc3cccc(Cl)c3)nc2c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
The InChIKey is ZKCXRRXBYVUYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-11-3-1-2-9(6-11)7-14-18-13-8-10(16(21)22)4-5-12(13)15(20)19-14/h1-6,8H,7H2,(H,21,22)(H,18,19,20).
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid?
2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-oxo-3H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 135817238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).