3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile

C10H6BrCl2N — CID 76922574

IUPAC3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H6BrCl2N/c1-6(5-14)10(13)8-3-2-7(11)4-9(8)12/h2-4H,1H3
InChIKeyIUMSKEZYCPDKQJ-UHFFFAOYSA-N
MW290.98 g/mol
LogP4.60
Rot. Bonds1

About 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile

3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile (PubChem CID 76922574) has the molecular formula C10H6BrCl2N and a molecular weight of 290.98 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile
PubChem CID76922574
Molecular FormulaC10H6BrCl2N
Molecular Weight290.98 g/mol
Exact Mass288.91
IUPAC Name3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile
SMILESCC(C#N)=C(Cl)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H6BrCl2N/c1-6(5-14)10(13)8-3-2-7(11)4-9(8)12/h2-4H,1H3
InChIKeyIUMSKEZYCPDKQJ-UHFFFAOYSA-N
XLogP4.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.98
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-4-fluorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922594
(Z)-3-(6-bromonaphthalen-2-yl)-3-chloro-2-methylprop-2-enenitrile
CID 115354144
3-(3-bromophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922539
(Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
CID 107980671
3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922437
(Z)-3-amino-3-(2,4-dibromophenyl)-2-methylprop-2-enenitrile
CID 107954525
3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922515
(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile
CID 107954598
(E)-1-(4-bromo-2-chlorophenyl)but-2-en-1-one
CID 146010856
(Z)-3-(2-chloro-4-methylphenyl)but-2-enenitrile
CID 138683292
2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
CID 76922579
4-bromo-2-chloro-N-(1-cyanopropyl)benzamide
CID 61119482

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile (CID 76922574) is 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile is CC(C#N)=C(Cl)c1ccc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile?
The InChIKey is IUMSKEZYCPDKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2N/c1-6(5-14)10(13)8-3-2-7(11)4-9(8)12/h2-4H,1H3.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile?
3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile has a molecular weight of 290.98 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile is sourced from PubChem (CID 76922574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).