2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide

C16H13BrN2O3 — CID 45125616

IUPAC2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide
SMILESO=C(O)c1ccccc1Cc1[nH]c(=O)c2ccccc2[nH+]1.[Br-]
InChIInChI=1S/C16H12N2O3.BrH/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);1H
InChIKeyMAFYRCDVGYOBBR-UHFFFAOYSA-N
MW361.20 g/mol
LogP-1.36
Rot. Bonds3

About 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide

2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide (PubChem CID 45125616) has the molecular formula C16H13BrN2O3 and a molecular weight of 361.20 g/mol. Its IUPAC name is 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide.

Molecular Properties

Compound Name2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide
PubChem CID45125616
Molecular FormulaC16H13BrN2O3
Molecular Weight361.20 g/mol
Exact Mass360.01
IUPAC Name2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide
SMILESO=C(O)c1ccccc1Cc1[nH]c(=O)c2ccccc2[nH+]1.[Br-]
InChIInChI=1S/C16H12N2O3.BrH/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);1H
InChIKeyMAFYRCDVGYOBBR-UHFFFAOYSA-N
XLogP-1.36
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.20
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide?
The IUPAC name of 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide (CID 45125616) is 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide.
What is the SMILES notation for 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide?
The canonical SMILES for 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide is O=C(O)c1ccccc1Cc1[nH]c(=O)c2ccccc2[nH+]1.[Br-].
What is the InChIKey of 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide?
The InChIKey is MAFYRCDVGYOBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3.BrH/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);1H.
What are the key properties of 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide?
2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide has a molecular weight of 361.20 g/mol, XLogP of -1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3H-quinazolin-1-ium-2-yl)methyl]benzoic acid bromide is sourced from PubChem (CID 45125616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).