(5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone

C15H9BrClFN2O4 — CID 170750981

IUPAC(5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1Cl)c1c([N+](=O)[O-])cc2c(c1Br)NCCO2
InChIInChI=1S/C15H9BrClFN2O4/c16-13-12(15(21)8-5-7(18)1-2-9(8)17)10(20(22)23)6-11-14(13)19-3-4-24-11/h1-2,5-6,19H,3-4H2
InChIKeySTVXEWINZRGBDR-UHFFFAOYSA-N
MW415.60 g/mol
LogP4.19
Rot. Bonds3

About (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone

(5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone (PubChem CID 170750981) has the molecular formula C15H9BrClFN2O4 and a molecular weight of 415.60 g/mol. Its IUPAC name is (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name(5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone
PubChem CID170750981
Molecular FormulaC15H9BrClFN2O4
Molecular Weight415.60 g/mol
Exact Mass413.94
IUPAC Name(5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1Cl)c1c([N+](=O)[O-])cc2c(c1Br)NCCO2
InChIInChI=1S/C15H9BrClFN2O4/c16-13-12(15(21)8-5-7(18)1-2-9(8)17)10(20(22)23)6-11-14(13)19-3-4-24-11/h1-2,5-6,19H,3-4H2
InChIKeySTVXEWINZRGBDR-UHFFFAOYSA-N
XLogP4.19
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
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

(7-bromo-2,3-dimethyl-5-nitroindazol-6-yl)-(2-chloro-5-fluorophenyl)methanone;ethane
CID 170750132
(2-chloro-5-fluorophenyl)-(4-methyl-3-nitrophenyl)methanone
CID 177201657
butan-2-yl (E)-3-[2-amino-3-bromo-4-(2-chloro-5-fluorobenzoyl)-5-nitrophenyl]prop-2-enoate
CID 175994720
(4-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 3325153
(2-chloro-5-methylphenyl)-(2,6-dibromo-4-fluoro-3-nitrophenyl)methanone
CID 170750903
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-difluorophenyl)methanone
CID 43340605
(2-chloro-5-fluorophenyl)-(2-chlorofuran-3-yl)methanone
CID 106691354
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
(2-chloro-5-fluorophenyl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 105396746
5-fluoro-2-nitro-N-(oxolan-3-yl)benzamide
CID 80717470
2-chloro-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)benzamide
CID 5099106
2-amino-N-(3-chloro-4-nitrophenyl)-5-fluorobenzamide
CID 82865747

Frequently Asked Questions

What is the IUPAC name of (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The IUPAC name of (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone (CID 170750981) is (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone.
What is the SMILES notation for (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The canonical SMILES for (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone is O=C(c1cc(F)ccc1Cl)c1c([N+](=O)[O-])cc2c(c1Br)NCCO2.
What is the InChIKey of (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone?
The InChIKey is STVXEWINZRGBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFN2O4/c16-13-12(15(21)8-5-7(18)1-2-9(8)17)10(20(22)23)6-11-14(13)19-3-4-24-11/h1-2,5-6,19H,3-4H2.
What are the key properties of (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone?
(5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone has a molecular weight of 415.60 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-(2-chloro-5-fluorophenyl)methanone is sourced from PubChem (CID 170750981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).