methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C14H12BrNO4 — CID 91127039

IUPACmethyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(O)cc(=O)[nH]c1Cc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c1-20-14(19)13-10(16-12(18)7-11(13)17)6-8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3,(H2,16,17,18)
InChIKeyMTUABLHPXXOKEV-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.22
Rot. Bonds3

About methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 91127039) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID91127039
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Namemethyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(O)cc(=O)[nH]c1Cc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c1-20-14(19)13-10(16-12(18)7-11(13)17)6-8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3,(H2,16,17,18)
InChIKeyMTUABLHPXXOKEV-UHFFFAOYSA-N
XLogP2.22
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-hydroxy-2-methyl-6-oxo-5-phenyl-1,6-dihydropyridine-3-carboxylate
CID 54688712
methyl (Z)-3-acetamido-3-(4-bromophenyl)prop-2-enoate
CID 11335488
2-[(4-bromo-2-fluorophenyl)methyl]-6-oxo-1H-pyridine-3-carboxylic acid
CID 58360809
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 91371417
methyl (E)-3-acetamido-3-(4-bromophenyl)prop-2-enoate
CID 11174014
methyl 2-benzyl-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 134913839
methyl 4-hydroxy-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 134914072
Methyl 3-acetamido-3-(4-bromophenyl)prop-2-enoate
CID 53427627
Methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate
CID 67104927
6-[(4-Bromophenyl)methyl]-1-butyl-5-methoxycarbonyl-2-oxopyridine-3-carboxylic acid
CID 67665654
6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 69040841
methyl 6-[(4-bromophenyl)methyl]-2-oxo-1H-pyridine-3-carboxylate
CID 69042411

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 91127039) is methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(O)cc(=O)[nH]c1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is MTUABLHPXXOKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-20-14(19)13-10(16-12(18)7-11(13)17)6-8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3,(H2,16,17,18).
What are the key properties of methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 338.16 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)methyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91127039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).