2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate

C17H11BrNO4- — CID 5178006

IUPAC2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESO=C([O-])CN1C(=O)C(=Cc2ccccc2Br)Oc2ccccc21
InChIInChI=1S/C17H12BrNO4/c18-12-6-2-1-5-11(12)9-15-17(22)19(10-16(20)21)13-7-3-4-8-14(13)23-15/h1-9H,10H2,(H,20,21)/p-1
InChIKeyRHRKXPKPLUSQAS-UHFFFAOYSA-M
MW373.18 g/mol
LogP1.97
Rot. Bonds3

About 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate

2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 5178006) has the molecular formula C17H11BrNO4- and a molecular weight of 373.18 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID5178006
Molecular FormulaC17H11BrNO4-
Molecular Weight373.18 g/mol
Exact Mass371.99
IUPAC Name2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESO=C([O-])CN1C(=O)C(=Cc2ccccc2Br)Oc2ccccc21
InChIInChI=1S/C17H12BrNO4/c18-12-6-2-1-5-11(12)9-15-17(22)19(10-16(20)21)13-7-3-4-8-14(13)23-15/h1-9H,10H2,(H,20,21)/p-1
InChIKeyRHRKXPKPLUSQAS-UHFFFAOYSA-M
XLogP1.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.18
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 4087911
2-[2-[(5-bromo-2-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5177746
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
CID 3400945
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 46373641
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46373574
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
CID 46373586
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 46373571
N-cyclopentyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250655
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 4219270
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 46250705
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46250660
2-[2-[(4-hydroxy-3-methoxy-5-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 150480058

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 5178006) is 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate is O=C([O-])CN1C(=O)C(=Cc2ccccc2Br)Oc2ccccc21.
What is the InChIKey of 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is RHRKXPKPLUSQAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12BrNO4/c18-12-6-2-1-5-11(12)9-15-17(22)19(10-16(20)21)13-7-3-4-8-14(13)23-15/h1-9H,10H2,(H,20,21)/p-1.
What are the key properties of 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate?
2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 373.18 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 5178006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).