sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate

C16H11N2NaO3 — CID 137193206

IUPACsodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
SMILESO=C([O-])c1ccccc1Cc1nc2ccccc2c(=O)[nH]1.[Na+]
InChIInChI=1S/C16H12N2O3.Na/c19-15-12-7-3-4-8-13(12)17-14(18-15)9-10-5-1-2-6-11(10)16(20)21;/h1-8H,9H2,(H,20,21)(H,17,18,19);/q;+1/p-1
InChIKeyZTVVDDHLGWWCIQ-UHFFFAOYSA-M
MW302.27 g/mol
LogP-2.12
Rot. Bonds3

About sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate

sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate (PubChem CID 137193206) has the molecular formula C16H11N2NaO3 and a molecular weight of 302.27 g/mol. Its IUPAC name is sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namesodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
PubChem CID137193206
Molecular FormulaC16H11N2NaO3
Molecular Weight302.27 g/mol
Exact Mass302.07
IUPAC Namesodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
SMILESO=C([O-])c1ccccc1Cc1nc2ccccc2c(=O)[nH]1.[Na+]
InChIInChI=1S/C16H12N2O3.Na/c19-15-12-7-3-4-8-13(12)17-14(18-15)9-10-5-1-2-6-11(10)16(20)21;/h1-8H,9H2,(H,20,21)(H,17,18,19);/q;+1/p-1
InChIKeyZTVVDDHLGWWCIQ-UHFFFAOYSA-M
XLogP-2.12
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenylprop-2-enyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974307
2-(3,3-dimethyl-2-oxobutyl)-3H-quinazolin-4-one
CID 139894083
2-(3,3,3-trifluoro-2-oxopropyl)-3H-quinazolin-4-one
CID 135509807
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
2-[(4-bromophenyl)methyl]-3H-quinazolin-4-one
CID 137240406
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate
CID 135974299
(4-oxo-3H-quinazolin-2-yl)methyl 2,3-dimethylbenzoate
CID 135473691
2-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 99976497
2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135890821
N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738052
N-(2,6-diethylphenyl)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135854716

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The IUPAC name of sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate (CID 137193206) is sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate.
What is the SMILES notation for sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The canonical SMILES for sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate is O=C([O-])c1ccccc1Cc1nc2ccccc2c(=O)[nH]1.[Na+].
What is the InChIKey of sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
The InChIKey is ZTVVDDHLGWWCIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H12N2O3.Na/c19-15-12-7-3-4-8-13(12)17-14(18-15)9-10-5-1-2-6-11(10)16(20)21;/h1-8H,9H2,(H,20,21)(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate?
sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate has a molecular weight of 302.27 g/mol, XLogP of -2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(4-oxo-3H-quinazolin-2-yl)methyl]benzoate is sourced from PubChem (CID 137193206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).