2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid

C15H11BrN2O4 — CID 110832036

IUPAC2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C(=O)COc2ccc(Br)nc21
InChIInChI=1S/C15H11BrN2O4/c16-12-6-5-11-14(17-12)18(13(19)8-22-11)7-9-3-1-2-4-10(9)15(20)21/h1-6H,7-8H2,(H,20,21)
InChIKeyQEBSNWCDUHPVJI-UHFFFAOYSA-N
MW363.17 g/mol
LogP2.47
Rot. Bonds3

About 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid

2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid (PubChem CID 110832036) has the molecular formula C15H11BrN2O4 and a molecular weight of 363.17 g/mol. Its IUPAC name is 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid
PubChem CID110832036
Molecular FormulaC15H11BrN2O4
Molecular Weight363.17 g/mol
Exact Mass361.99
IUPAC Name2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C(=O)COc2ccc(Br)nc21
InChIInChI=1S/C15H11BrN2O4/c16-12-6-5-11-14(17-12)18(13(19)8-22-11)7-9-3-1-2-4-10(9)15(20)21/h1-6H,7-8H2,(H,20,21)
InChIKeyQEBSNWCDUHPVJI-UHFFFAOYSA-N
XLogP2.47
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
CID 43415517
6-bromo-4-but-3-enylpyrido[3,2-b][1,4]oxazin-3-one
CID 146314662
2-[(2-oxo-3H-indol-1-yl)methyl]benzoic acid
CID 43473224
6-amino-4-(4-phenoxybutyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 110831575
(6-amino-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl dihydrogen phosphate
CID 118365702
2-[(2,3-dioxoindol-1-yl)methyl]benzoic acid
CID 43415538
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
CID 131887032
CID 131887032
6-amino-4-prop-2-ynylpyrido[3,2-b][1,4]oxazin-3-one
CID 83493674
3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640204
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
2-[(4-ethyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 10106013

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid?
The IUPAC name of 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid (CID 110832036) is 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid is O=C(O)c1ccccc1CN1C(=O)COc2ccc(Br)nc21.
What is the InChIKey of 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid?
The InChIKey is QEBSNWCDUHPVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O4/c16-12-6-5-11-14(17-12)18(13(19)8-22-11)7-9-3-1-2-4-10(9)15(20)21/h1-6H,7-8H2,(H,20,21).
What are the key properties of 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid?
2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid has a molecular weight of 363.17 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 110832036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).