4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one

C14H11BrN2O2 — CID 11551478

IUPAC4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one
SMILESNC1c2cc(Br)ccc2OC(=O)N1c1ccccc1
InChIInChI=1S/C14H11BrN2O2/c15-9-6-7-12-11(8-9)13(16)17(14(18)19-12)10-4-2-1-3-5-10/h1-8,13H,16H2
InChIKeyJOQWKOQLDVLSES-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.43
Rot. Bonds1

About 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one

4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one (PubChem CID 11551478) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one
PubChem CID11551478
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one
SMILESNC1c2cc(Br)ccc2OC(=O)N1c1ccccc1
InChIInChI=1S/C14H11BrN2O2/c15-9-6-7-12-11(8-9)13(16)17(14(18)19-12)10-4-2-1-3-5-10/h1-8,13H,16H2
InChIKeyJOQWKOQLDVLSES-UHFFFAOYSA-N
XLogP3.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-5,21-dibromo-9,17-dioxa-11,15-diazapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-3(8),4,6,18(23),19,21-hexaene-10,16-dione
CID 56599900
2-bromo-9-methyl-9H-xanthene
CID 102170918
(4S)-4-phenacyl-3-phenyl-4H-1,3-benzoxazin-2-one
CID 138971729
9-(benzenesulfonyl)-2-bromo-9H-xanthene
CID 23819363
(1S,9R)-4,12-dibromo-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 1226589
(4aS,10bS)-3-benzyl-9-bromo-4a,10b-dihydro-1H-chromeno[3,4-c]pyridine-2,4,5-trione
CID 7310760
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-bromophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 108687409
(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid
CID 68676506
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methylphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108651020
(3aS,9bR)-8-bromo-1-phenyl-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazole
CID 102262444
6-bromo-4-phenacyl-3,4-dihydrochromen-2-one
CID 102279135
5-bromo-1-phenyl-3H-indol-2-one
CID 139061933

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one?
The IUPAC name of 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one (CID 11551478) is 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one.
What is the SMILES notation for 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one?
The canonical SMILES for 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one is NC1c2cc(Br)ccc2OC(=O)N1c1ccccc1.
What is the InChIKey of 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one?
The InChIKey is JOQWKOQLDVLSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c15-9-6-7-12-11(8-9)13(16)17(14(18)19-12)10-4-2-1-3-5-10/h1-8,13H,16H2.
What are the key properties of 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one?
4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one has a molecular weight of 319.16 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-bromo-3-phenyl-4H-1,3-benzoxazin-2-one is sourced from PubChem (CID 11551478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).