(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one

C15H10BrNO2 — CID 143664879

IUPAC(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-14-15(18)17-12-3-1-2-4-13(12)19-14/h1-9H,(H,17,18)/b14-9-
InChIKeyJWKOTNOZBIFQDF-ZROIWOOFSA-N
MW316.15 g/mol
LogP3.82
Rot. Bonds1

About (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one

(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 143664879) has the molecular formula C15H10BrNO2 and a molecular weight of 316.15 g/mol. Its IUPAC name is (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID143664879
Molecular FormulaC15H10BrNO2
Molecular Weight316.15 g/mol
Exact Mass314.99
IUPAC Name(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2O/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-14-15(18)17-12-3-1-2-4-13(12)19-14/h1-9H,(H,17,18)/b14-9-
InChIKeyJWKOTNOZBIFQDF-ZROIWOOFSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-methylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10729421
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862
(2Z)-2-[(3,4-dimethylphenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 53212378
(2E)-2-(thiophen-3-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 23574516
2-[(2-chlorophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 71363831
(2E)-6-amino-2-benzylidene-4H-1,4-benzoxazin-3-one
CID 28862933
2-[[4-(4-phenylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzoxazin-3-one
CID 5190398
4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]-N-(1-phenylethyl)benzamide
CID 46373088
(2E)-2-benzylidene-6-methyl-4H-1,4-benzoxazin-3-one
CID 124643521
N-(4-methylcyclohexyl)-4-[(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 5179691
N-(furan-2-ylmethyl)-4-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]benzamide
CID 6296213
2-(2H-pyrrol-4-ylmethylidene)-4H-1,4-benzoxazin-3-one
CID 91308486

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one (CID 143664879) is (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2O/C1=C\c1ccc(Br)cc1.
What is the InChIKey of (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is JWKOTNOZBIFQDF-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-14-15(18)17-12-3-1-2-4-13(12)19-14/h1-9H,(H,17,18)/b14-9-.
What are the key properties of (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one?
(2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 316.15 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-bromophenyl)methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 143664879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).