N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C15H11BrN2O3 — CID 50823424

IUPACN-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1Oc2ccccc2NC1=O
InChIInChI=1S/C15H11BrN2O3/c16-9-4-3-5-10(8-9)17-14(19)13-15(20)18-11-6-1-2-7-12(11)21-13/h1-8,13H,(H,17,19)(H,18,20)
InChIKeyTZWNZUZSLFMUQO-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.79
Rot. Bonds2

About N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 50823424) has the molecular formula C15H11BrN2O3 and a molecular weight of 347.17 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID50823424
Molecular FormulaC15H11BrN2O3
Molecular Weight347.17 g/mol
Exact Mass346.00
IUPAC NameN-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESO=C(Nc1cccc(Br)c1)C1Oc2ccccc2NC1=O
InChIInChI=1S/C15H11BrN2O3/c16-9-4-3-5-10(8-9)17-14(19)13-15(20)18-11-6-1-2-7-12(11)21-13/h1-8,13H,(H,17,19)(H,18,20)
InChIKeyTZWNZUZSLFMUQO-UHFFFAOYSA-N
XLogP2.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-ethylphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 98370704
N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 53010175
N-(3-bromophenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 24694997
N-(5-methyl-1,2-oxazol-3-yl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 50823341
N-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinane-5-carboxamide
CID 134157564
N-(3-bromophenyl)-4-methyl-2,5-dioxopyrrolidine-3-carboxamide
CID 139526446
trans-(1R,2R)-1-N,2-N-bis(3-bromophenyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 1120968
(2R)-N-(5-chloro-2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 98370706
N-(3-bromophenyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80565871
N-(3-bromophenyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51837600
(1R,2S,3S,4R)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124535972
(1S,2R,3R,4S)-3-[(3-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211961

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 50823424) is N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is O=C(Nc1cccc(Br)c1)C1Oc2ccccc2NC1=O.
What is the InChIKey of N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is TZWNZUZSLFMUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O3/c16-9-4-3-5-10(8-9)17-14(19)13-15(20)18-11-6-1-2-7-12(11)21-13/h1-8,13H,(H,17,19)(H,18,20).
What are the key properties of N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 347.17 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 50823424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).