2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol

C15H12BrNO4 — CID 68740130

IUPAC2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
SMILESCOc1cc(C=Cc2ccc([N+](=O)[O-])cc2)cc(Br)c1O
InChIInChI=1S/C15H12BrNO4/c1-21-14-9-11(8-13(16)15(14)18)3-2-10-4-6-12(7-5-10)17(19)20/h2-9,18H,1H3
InChIKeyPEHSYSJFHPVOKT-UHFFFAOYSA-N
MW350.17 g/mol
LogP4.24
Rot. Bonds4

About 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol

2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol (PubChem CID 68740130) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
PubChem CID68740130
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Name2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
SMILESCOc1cc(C=Cc2ccc([N+](=O)[O-])cc2)cc(Br)c1O
InChIInChI=1S/C15H12BrNO4/c1-21-14-9-11(8-13(16)15(14)18)3-2-10-4-6-12(7-5-10)17(19)20/h2-9,18H,1H3
InChIKeyPEHSYSJFHPVOKT-UHFFFAOYSA-N
XLogP4.24
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
2,6-dimethyl-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740583
2-bromo-6-methoxy-4-[(E)-2-nitroprop-1-enyl]phenol
CID 5290152
1,3-dibromo-2-(methoxymethoxy)-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 68978844
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
CID 79331501
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 136844887
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
2-[(Z)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135643926
2-bromo-6-methoxy-4-(2-nitrobut-1-enyl)phenol
CID 868570
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-chloro-4-nitrobenzamide
CID 135468612

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol (CID 68740130) is 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol is COc1cc(C=Cc2ccc([N+](=O)[O-])cc2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol?
The InChIKey is PEHSYSJFHPVOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-21-14-9-11(8-13(16)15(14)18)3-2-10-4-6-12(7-5-10)17(19)20/h2-9,18H,1H3.
What are the key properties of 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol?
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol has a molecular weight of 350.17 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol is sourced from PubChem (CID 68740130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).