(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile

C16H10BrCl2NO — CID 6278260

IUPAC(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10BrCl2NO/c17-13-4-6-16(11(8-13)2-1-7-20)21-10-12-3-5-14(18)9-15(12)19/h1-6,8-9H,10H2/b2-1+
InChIKeyJSKGVEQVKSHNED-OWOJBTEDSA-N
MW383.07 g/mol
LogP5.87
Rot. Bonds4

About (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile

(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 6278260) has the molecular formula C16H10BrCl2NO and a molecular weight of 383.07 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID6278260
Molecular FormulaC16H10BrCl2NO
Molecular Weight383.07 g/mol
Exact Mass380.93
IUPAC Name(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10BrCl2NO/c17-13-4-6-16(11(8-13)2-1-7-20)21-10-12-3-5-14(18)9-15(12)19/h1-6,8-9H,10H2/b2-1+
InChIKeyJSKGVEQVKSHNED-OWOJBTEDSA-N
XLogP5.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.07
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898107
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile
CID 55206726
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
1-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126221091
(1R)-1-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 78944107
1-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(5-chloro-2-methylphenyl)methanimine
CID 126217471
1-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218660
3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661928
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
5-bromo-2-[(2,4-dichlorophenyl)methoxy]benzoyl chloride
CID 46779761
2-bromo-6-[(2,4-dichlorophenyl)methoxy]naphthalene
CID 60624704

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 6278260) is (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is JSKGVEQVKSHNED-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H10BrCl2NO/c17-13-4-6-16(11(8-13)2-1-7-20)21-10-12-3-5-14(18)9-15(12)19/h1-6,8-9H,10H2/b2-1+.
What are the key properties of (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 383.07 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 6278260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).