3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile

C11H9BrClNO — CID 76922515

IUPAC3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile
SMILESCOc1ccc(Br)c(C(Cl)=C(C)C#N)c1
InChIInChI=1S/C11H9BrClNO/c1-7(6-14)11(13)9-5-8(15-2)3-4-10(9)12/h3-5H,1-2H3
InChIKeyKHODBSKYNYMSPJ-UHFFFAOYSA-N
MW286.56 g/mol
LogP3.95
Rot. Bonds2

About 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile

3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile (PubChem CID 76922515) has the molecular formula C11H9BrClNO and a molecular weight of 286.56 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile
PubChem CID76922515
Molecular FormulaC11H9BrClNO
Molecular Weight286.56 g/mol
Exact Mass284.96
IUPAC Name3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile
SMILESCOc1ccc(Br)c(C(Cl)=C(C)C#N)c1
InChIInChI=1S/C11H9BrClNO/c1-7(6-14)11(13)9-5-8(15-2)3-4-10(9)12/h3-5H,1-2H3
InChIKeyKHODBSKYNYMSPJ-UHFFFAOYSA-N
XLogP3.95
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.56
LogP ≤ 53.95
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

2-[(2-bromo-5-methoxyphenyl)-chloromethylidene]pentanenitrile
CID 79405215
3-(2-bromo-5-methoxyphenyl)-3-oxopropanenitrile
CID 2804251
3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
CID 76945577
1-(2-bromo-5-methoxyphenyl)prop-2-en-1-one
CID 105110975
1-(2-bromo-5-methoxyphenyl)prop-2-yn-1-one
CID 105108267
2-bromo-N,N-bis(cyanomethyl)-5-methoxybenzamide
CID 60659165
(4-cyanophenyl) 2-bromo-5-methoxybenzoate
CID 2640957
(Z)-2-(2,5-dimethoxyphenyl)but-2-enenitrile
CID 82076703
2-(2-bromo-5-methoxybenzoyl)pentanenitrile
CID 79405698
3-(2-bromo-5-methoxyphenyl)-2-cyanoprop-2-enoic acid
CID 131855604
(Z)-3-chloro-3-(2-fluoro-4-methoxyphenyl)prop-2-enenitrile
CID 102883607
(2-bromo-5-methoxyphenyl)-(2-bromophenyl)methanone
CID 138970439

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile (CID 76922515) is 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile is COc1ccc(Br)c(C(Cl)=C(C)C#N)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile?
The InChIKey is KHODBSKYNYMSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO/c1-7(6-14)11(13)9-5-8(15-2)3-4-10(9)12/h3-5H,1-2H3.
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile?
3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile has a molecular weight of 286.56 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile is sourced from PubChem (CID 76922515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).