3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one

C16H9BrN2O5 — CID 135438829

IUPAC3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(\O)c1cccc(Br)c1
InChIInChI=1S/C16H9BrN2O5/c17-10-3-1-2-9(6-10)14(20)8-13-16(21)24-15-7-11(19(22)23)4-5-12(15)18-13/h1-8,20H/b14-8-
InChIKeyDFCVOQVLCAHJAS-ZSOIEALJSA-N
MW389.16 g/mol
LogP3.91
Rot. Bonds3

About 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one

3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one (PubChem CID 135438829) has the molecular formula C16H9BrN2O5 and a molecular weight of 389.16 g/mol. Its IUPAC name is 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
PubChem CID135438829
Molecular FormulaC16H9BrN2O5
Molecular Weight389.16 g/mol
Exact Mass387.97
IUPAC Name3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(\O)c1cccc(Br)c1
InChIInChI=1S/C16H9BrN2O5/c17-10-3-1-2-9(6-10)14(20)8-13-16(21)24-15-7-11(19(22)23)4-5-12(15)18-13/h1-8,20H/b14-8-
InChIKeyDFCVOQVLCAHJAS-ZSOIEALJSA-N
XLogP3.91
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-2-(4-bromophenyl)-2-hydroxyethenyl]-2H-1,4-benzoxazin-2-one
CID 135421120
(3E)-7-nitro-3-[(3E)-2-oxo-4-phenylbut-3-en-1-ylidene]-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135478018
3-[2-Hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
CID 388105
3-[2-(4-Bromophenyl)-2-hydroxyethenyl]-1,4-benzoxazin-2-one
CID 706915
3-[2-(4-nitrophenyl)-2-oxoethylidene]-4H-benzo[e]1,4-oxazin-2-one
CID 135473062
3-(2-Hydroxy-2-phenylethenyl)-7-nitro-1,4-benzoxazin-2-one
CID 555468
3-[2-(4-Chlorophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 2878244
3-[2-(3-Bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 2878304
3-[2-(4-Bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 2878538
3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 145967871
3-[(Z)-2-hydroxy-2-(4-phenylphenyl)ethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 145968749
3-[(Z)-2-(4-cyclohexylphenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 145970951

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one (CID 135438829) is 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one is O=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(\O)c1cccc(Br)c1.
What is the InChIKey of 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
The InChIKey is DFCVOQVLCAHJAS-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H9BrN2O5/c17-10-3-1-2-9(6-10)14(20)8-13-16(21)24-15-7-11(19(22)23)4-5-12(15)18-13/h1-8,20H/b14-8-.
What are the key properties of 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one?
3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one has a molecular weight of 389.16 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one is sourced from PubChem (CID 135438829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).