2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde

C15H9BrClNO2 — CID 175245240

IUPAC2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2cccc(Br)c2)=Nc2cc(Cl)ccc21
InChIInChI=1S/C15H9BrClNO2/c16-10-3-1-2-9(6-10)15-18-13-7-11(17)4-5-12(13)14(8-19)20-15/h1-8,14H
InChIKeyLSSSDMLMUTZFBI-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.45
Rot. Bonds2

About 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde

2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 175245240) has the molecular formula C15H9BrClNO2 and a molecular weight of 350.60 g/mol. Its IUPAC name is 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID175245240
Molecular FormulaC15H9BrClNO2
Molecular Weight350.60 g/mol
Exact Mass348.95
IUPAC Name2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2cccc(Br)c2)=Nc2cc(Cl)ccc21
InChIInChI=1S/C15H9BrClNO2/c16-10-3-1-2-9(6-10)15-18-13-7-11(17)4-5-12(13)14(8-19)20-15/h1-8,14H
InChIKeyLSSSDMLMUTZFBI-UHFFFAOYSA-N
XLogP4.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde (CID 175245240) is 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2cccc(Br)c2)=Nc2cc(Cl)ccc21.
What is the InChIKey of 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is LSSSDMLMUTZFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO2/c16-10-3-1-2-9(6-10)15-18-13-7-11(17)4-5-12(13)14(8-19)20-15/h1-8,14H.
What are the key properties of 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde?
2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 350.60 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-7-chloro-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 175245240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).