4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide

C16H12BrN3O5 — CID 9145707

IUPAC4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc2NC1=O
InChIInChI=1S/C16H12BrN3O5/c1-8-15(21)19-12-7-10(3-5-14(12)25-8)18-16(22)9-2-4-11(17)13(6-9)20(23)24/h2-8H,1H3,(H,18,22)(H,19,21)/t8-/m1/s1
InChIKeyJBEXRHRRJUQFJI-MRVPVSSYSA-N
MW406.19 g/mol
LogP3.33
Rot. Bonds3

About 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide

4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide (PubChem CID 9145707) has the molecular formula C16H12BrN3O5 and a molecular weight of 406.19 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide
PubChem CID9145707
Molecular FormulaC16H12BrN3O5
Molecular Weight406.19 g/mol
Exact Mass405.00
IUPAC Name4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide
SMILESC[C@H]1Oc2ccc(NC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc2NC1=O
InChIInChI=1S/C16H12BrN3O5/c1-8-15(21)19-12-7-10(3-5-14(12)25-8)18-16(22)9-2-4-11(17)13(6-9)20(23)24/h2-8H,1H3,(H,18,22)(H,19,21)/t8-/m1/s1
InChIKeyJBEXRHRRJUQFJI-MRVPVSSYSA-N
XLogP3.33
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-methoxy-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 9147464
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 46628608
4-chloro-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-nitrobenzamide
CID 9145041
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzodioxole-5-carboxamide
CID 9145088
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-2-carboxamide
CID 9145051
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]furan-3-carboxamide
CID 51640081
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3H-benzimidazole-5-carboxamide
CID 25350582
3-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129774
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-benzothiazole-6-carboxamide
CID 41176931

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide (CID 9145707) is 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide is C[C@H]1Oc2ccc(NC(=O)c3ccc(Br)c([N+](=O)[O-])c3)cc2NC1=O.
What is the InChIKey of 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide?
The InChIKey is JBEXRHRRJUQFJI-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H12BrN3O5/c1-8-15(21)19-12-7-10(3-5-14(12)25-8)18-16(22)9-2-4-11(17)13(6-9)20(23)24/h2-8H,1H3,(H,18,22)(H,19,21)/t8-/m1/s1.
What are the key properties of 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide?
4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide has a molecular weight of 406.19 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-nitrobenzamide is sourced from PubChem (CID 9145707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).