N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C17H14BrClN2O3 — CID 75796236

IUPACN-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(Br)cc1Cl)O2
InChIInChI=1S/C17H14BrClN2O3/c1-9-3-6-14-13(7-9)21-16(23)17(2,24-14)15(22)20-12-5-4-10(18)8-11(12)19/h3-8H,1-2H3,(H,20,22)(H,21,23)
InChIKeyCMVKXZZAPCLBMV-UHFFFAOYSA-N
MW409.67 g/mol
LogP4.14
Rot. Bonds2

About N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75796236) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75796236
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC NameN-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(Br)cc1Cl)O2
InChIInChI=1S/C17H14BrClN2O3/c1-9-3-6-14-13(7-9)21-16(23)17(2,24-14)15(22)20-12-5-4-10(18)8-11(12)19/h3-8H,1-2H3,(H,20,22)(H,21,23)
InChIKeyCMVKXZZAPCLBMV-UHFFFAOYSA-N
XLogP4.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 54.14
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

N-(2,6-dimethylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796217
2,6-dimethyl-N-(5-methyl-2-pyridinyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769872
6-chloro-N-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796620
N-(2,5-dimethoxyphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796216
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
N-[(2-chlorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768490
2,6-dimethyl-N-[4-(methylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768550
6-chloro-N-(2,6-dimethylphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796573
N-(3-carbamoylphenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686410
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75769864
2,6-dimethyl-3-oxo-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-4H-1,4-benzoxazine-2-carboxamide
CID 75796173
4-bromo-2-chloro-N-(2-chloro-4-methylphenyl)benzamide
CID 47299820

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75796236) is N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(Br)cc1Cl)O2.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is CMVKXZZAPCLBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c1-9-3-6-14-13(7-9)21-16(23)17(2,24-14)15(22)20-12-5-4-10(18)8-11(12)19/h3-8H,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 409.67 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75796236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).