methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate

C14H10BrNO5 — CID 3723064

IUPACmethyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1coc(=O)c(Br)c1
InChIInChI=1S/C14H10BrNO5/c1-20-13(18)9-4-2-3-5-11(9)16-12(17)8-6-10(15)14(19)21-7-8/h2-7H,1H3,(H,16,17)
InChIKeyPJLVEHOIXINWJG-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.44
Rot. Bonds3

About methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate

methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate (PubChem CID 3723064) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate
PubChem CID3723064
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Namemethyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1coc(=O)c(Br)c1
InChIInChI=1S/C14H10BrNO5/c1-20-13(18)9-4-2-3-5-11(9)16-12(17)8-6-10(15)14(19)21-7-8/h2-7H,1H3,(H,16,17)
InChIKeyPJLVEHOIXINWJG-UHFFFAOYSA-N
XLogP2.44
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
5-bromo-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-6-oxopyran-3-carboxamide
CID 1417940
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110683348
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031
methyl 2-[(5-bromofuran-2-carbonyl)amino]benzoate
CID 728836
2-[(3-bromo-4-methoxybenzoyl)amino]benzoic acid
CID 43241988
methyl 2-[(3-fluoro-5-methylbenzoyl)amino]benzoate
CID 115659778
methyl 5-methyl-2-[(5-methylfuran-3-carbonyl)amino]benzoate
CID 114822092

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate (CID 3723064) is methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1coc(=O)c(Br)c1.
What is the InChIKey of methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate?
The InChIKey is PJLVEHOIXINWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-20-13(18)9-4-2-3-5-11(9)16-12(17)8-6-10(15)14(19)21-7-8/h2-7H,1H3,(H,16,17).
What are the key properties of methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate?
methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate has a molecular weight of 352.14 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-6-oxopyran-3-carbonyl)amino]benzoate is sourced from PubChem (CID 3723064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).