(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one

C16H12BrNO3 — CID 24762066

IUPAC(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2ccccc2NC1=O
InChIInChI=1S/C16H12BrNO3/c1-20-13-7-6-11(17)8-10(13)9-15-16(19)18-12-4-2-3-5-14(12)21-15/h2-9H,1H3,(H,18,19)/b15-9-
InChIKeyNOQNUDCLYPRHDN-DHDCSXOGSA-N
MW346.18 g/mol
LogP3.83
Rot. Bonds2

About (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one (PubChem CID 24762066) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one
PubChem CID24762066
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC Name(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(Br)cc1/C=C1\Oc2ccccc2NC1=O
InChIInChI=1S/C16H12BrNO3/c1-20-13-7-6-11(17)8-10(13)9-15-16(19)18-12-4-2-3-5-14(12)21-15/h2-9H,1H3,(H,18,19)/b15-9-
InChIKeyNOQNUDCLYPRHDN-DHDCSXOGSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one (CID 24762066) is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one is COc1ccc(Br)cc1/C=C1\Oc2ccccc2NC1=O.
What is the InChIKey of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
The InChIKey is NOQNUDCLYPRHDN-DHDCSXOGSA-N. The full InChI is InChI=1S/C16H12BrNO3/c1-20-13-7-6-11(17)8-10(13)9-15-16(19)18-12-4-2-3-5-14(12)21-15/h2-9H,1H3,(H,18,19)/b15-9-.
What are the key properties of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one?
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one has a molecular weight of 346.18 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 24762066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).