methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate

C16H13BrN2O2 — CID 175275759

IUPACmethyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1C1=NCNc2ccccc21
InChIInChI=1S/C16H13BrN2O2/c1-21-16(20)11-7-6-10(17)8-13(11)15-12-4-2-3-5-14(12)18-9-19-15/h2-8,18H,9H2,1H3
InChIKeyKATAJRRQTHMJDN-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.46
Rot. Bonds2

About methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate

methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate (PubChem CID 175275759) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate
PubChem CID175275759
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Namemethyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(Br)cc1C1=NCNc2ccccc21
InChIInChI=1S/C16H13BrN2O2/c1-21-16(20)11-7-6-10(17)8-13(11)15-12-4-2-3-5-14(12)18-9-19-15/h2-8,18H,9H2,1H3
InChIKeyKATAJRRQTHMJDN-UHFFFAOYSA-N
XLogP3.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate?
The IUPAC name of methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate (CID 175275759) is methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate?
The canonical SMILES for methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate is COC(=O)c1ccc(Br)cc1C1=NCNc2ccccc21.
What is the InChIKey of methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate?
The InChIKey is KATAJRRQTHMJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c1-21-16(20)11-7-6-10(17)8-13(11)15-12-4-2-3-5-14(12)18-9-19-15/h2-8,18H,9H2,1H3.
What are the key properties of methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate?
methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate has a molecular weight of 345.20 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate is sourced from PubChem (CID 175275759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).