4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid

C16H11IN2O3 — CID 2214505

IUPAC4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
SMILESCc1nc2ccc(I)cc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11IN2O3/c1-9-18-14-7-4-11(17)8-13(14)15(20)19(9)12-5-2-10(3-6-12)16(21)22/h2-8H,1H3,(H,21,22)
InChIKeyBXARHESJLHDIFK-UHFFFAOYSA-N
MW406.18 g/mol
LogP3.00
Rot. Bonds2

About 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid

4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid (PubChem CID 2214505) has the molecular formula C16H11IN2O3 and a molecular weight of 406.18 g/mol. Its IUPAC name is 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
PubChem CID2214505
Molecular FormulaC16H11IN2O3
Molecular Weight406.18 g/mol
Exact Mass405.98
IUPAC Name4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
SMILESCc1nc2ccc(I)cc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H11IN2O3/c1-9-18-14-7-4-11(17)8-13(14)15(20)19(9)12-5-2-10(3-6-12)16(21)22/h2-8H,1H3,(H,21,22)
InChIKeyBXARHESJLHDIFK-UHFFFAOYSA-N
XLogP3.00
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid?
The IUPAC name of 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid (CID 2214505) is 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid.
What is the SMILES notation for 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid?
The canonical SMILES for 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid is Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid?
The InChIKey is BXARHESJLHDIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O3/c1-9-18-14-7-4-11(17)8-13(14)15(20)19(9)12-5-2-10(3-6-12)16(21)22/h2-8H,1H3,(H,21,22).
What are the key properties of 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid?
4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid has a molecular weight of 406.18 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid is sourced from PubChem (CID 2214505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).