6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde

C15H10BrNO2 — CID 174477209

IUPAC6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccccc2)=Nc2ccc(Br)cc21
InChIInChI=1S/C15H10BrNO2/c16-11-6-7-13-12(8-11)14(9-18)19-15(17-13)10-4-2-1-3-5-10/h1-9,14H
InChIKeyMZYWRCZKHBDMTA-UHFFFAOYSA-N
MW316.15 g/mol
LogP3.80
Rot. Bonds2

About 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde

6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174477209) has the molecular formula C15H10BrNO2 and a molecular weight of 316.15 g/mol. Its IUPAC name is 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174477209
Molecular FormulaC15H10BrNO2
Molecular Weight316.15 g/mol
Exact Mass314.99
IUPAC Name6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(c2ccccc2)=Nc2ccc(Br)cc21
InChIInChI=1S/C15H10BrNO2/c16-11-6-7-13-12(8-11)14(9-18)19-15(17-13)10-4-2-1-3-5-10/h1-9,14H
InChIKeyMZYWRCZKHBDMTA-UHFFFAOYSA-N
XLogP3.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-phenyl-4H-benzo[d][1,3]oxazin-4-one
CID 350411
5-fluoro-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174330895
2-(3-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174401265
4-Fluoro-2-phenyl-3,1-benzoxazine-4-carbaldehyde
CID 174435867
2-(4-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174489617
2-(2-fluorophenyl)-4H-3,1-benzoxazine-4-carbaldehyde
CID 174503877
4-(6-Bromo-4-methyl-2-phenyl-3,1-benzoxazin-4-yl)butan-2-one
CID 162416099
2-(3-bromophenyl)-4H-3,1-benzoxazine
CID 57333465
4-methoxy-2-phenyl-4H-quinolin-3-one
CID 67838522
2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174440556
2-butyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174440588
6-bromo-2-methyl-4H-3,1-benzoxazine-4-carbaldehyde
CID 174482702

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174477209) is 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(c2ccccc2)=Nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is MZYWRCZKHBDMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2/c16-11-6-7-13-12(8-11)14(9-18)19-15(17-13)10-4-2-1-3-5-10/h1-9,14H.
What are the key properties of 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde?
6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 316.15 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174477209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).