3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one

C17H12BrNO3 — CID 135473951

IUPAC3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc2oc(=O)c(/C=C(\O)c3cccc(Br)c3)nc2c1
InChIInChI=1S/C17H12BrNO3/c1-10-5-6-16-13(7-10)19-14(17(21)22-16)9-15(20)11-3-2-4-12(18)8-11/h2-9,20H,1H3/b15-9-
InChIKeyJPTXHCJTCMSRBR-DHDCSXOGSA-N
MW358.19 g/mol
LogP4.32
Rot. Bonds2

About 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one

3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one (PubChem CID 135473951) has the molecular formula C17H12BrNO3 and a molecular weight of 358.19 g/mol. Its IUPAC name is 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
PubChem CID135473951
Molecular FormulaC17H12BrNO3
Molecular Weight358.19 g/mol
Exact Mass357.00
IUPAC Name3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one
SMILESCc1ccc2oc(=O)c(/C=C(\O)c3cccc(Br)c3)nc2c1
InChIInChI=1S/C17H12BrNO3/c1-10-5-6-16-13(7-10)19-14(17(21)22-16)9-15(20)11-3-2-4-12(18)8-11/h2-9,20H,1H3/b15-9-
InChIKeyJPTXHCJTCMSRBR-DHDCSXOGSA-N
XLogP4.32
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one (CID 135473951) is 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one is Cc1ccc2oc(=O)c(/C=C(\O)c3cccc(Br)c3)nc2c1.
What is the InChIKey of 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
The InChIKey is JPTXHCJTCMSRBR-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H12BrNO3/c1-10-5-6-16-13(7-10)19-14(17(21)22-16)9-15(20)11-3-2-4-12(18)8-11/h2-9,20H,1H3/b15-9-.
What are the key properties of 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one?
3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one has a molecular weight of 358.19 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(3-bromophenyl)-2-hydroxyethenyl]-6-methyl-1,4-benzoxazin-2-one is sourced from PubChem (CID 135473951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).