(Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile

C10H6Br2ClN — CID 107980671

IUPAC(Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C(/Cl)c1cc(Br)cc(Br)c1
InChIInChI=1S/C10H6Br2ClN/c1-6(5-14)10(13)7-2-8(11)4-9(12)3-7/h2-4H,1H3/b10-6-
InChIKeyXJTHMUKVYFQZEC-POHAHGRESA-N
MW335.43 g/mol
LogP4.70
Rot. Bonds1

About (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile

(Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile (PubChem CID 107980671) has the molecular formula C10H6Br2ClN and a molecular weight of 335.43 g/mol. Its IUPAC name is (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
PubChem CID107980671
Molecular FormulaC10H6Br2ClN
Molecular Weight335.43 g/mol
Exact Mass332.86
IUPAC Name(Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C(/Cl)c1cc(Br)cc(Br)c1
InChIInChI=1S/C10H6Br2ClN/c1-6(5-14)10(13)7-2-8(11)4-9(12)3-7/h2-4H,1H3/b10-6-
InChIKeyXJTHMUKVYFQZEC-POHAHGRESA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile (CID 107980671) is (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile is C/C(C#N)=C(/Cl)c1cc(Br)cc(Br)c1.
What is the InChIKey of (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile?
The InChIKey is XJTHMUKVYFQZEC-POHAHGRESA-N. The full InChI is InChI=1S/C10H6Br2ClN/c1-6(5-14)10(13)7-2-8(11)4-9(12)3-7/h2-4H,1H3/b10-6-.
What are the key properties of (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile?
(Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile has a molecular weight of 335.43 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 107980671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).