2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile

C12H11BrClN — CID 76922579

IUPAC2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1ccc(Br)cc1C
InChIInChI=1S/C12H11BrClN/c1-3-9(7-15)12(14)11-5-4-10(13)6-8(11)2/h4-6H,3H2,1-2H3
InChIKeyFFYIATVCQHAVED-UHFFFAOYSA-N
MW284.58 g/mol
LogP4.64
Rot. Bonds2

About 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile

2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile (PubChem CID 76922579) has the molecular formula C12H11BrClN and a molecular weight of 284.58 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
PubChem CID76922579
Molecular FormulaC12H11BrClN
Molecular Weight284.58 g/mol
Exact Mass282.98
IUPAC Name2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile
SMILESCCC(C#N)=C(Cl)c1ccc(Br)cc1C
InChIInChI=1S/C12H11BrClN/c1-3-9(7-15)12(14)11-5-4-10(13)6-8(11)2/h4-6H,3H2,1-2H3
InChIKeyFFYIATVCQHAVED-UHFFFAOYSA-N
XLogP4.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.58
LogP ≤ 54.64
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

2-[(5-bromo-2-fluorophenyl)-chloromethylidene]butanenitrile
CID 76922324
2-[(5-bromo-2-methylphenyl)-chloromethylidene]pentanenitrile
CID 79405963
2-[(4-bromo-2-fluorophenyl)-chloromethylidene]pentanenitrile
CID 79405964
(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
CID 107954605
3-amino-3-(4-bromo-2-methylphenyl)prop-2-enenitrile
CID 78027613
3-(4-bromo-2-chlorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922574
2-[chloro-(3-chloro-4-methylphenyl)methylidene]pentanenitrile
CID 79405851
(2Z)-2-[chloro-(2-fluoro-3-methylphenyl)methylidene]pentanenitrile
CID 81477422
4-bromo-2-methylbenzenecarbothioic S-acid
CID 87286158
(2Z)-2-[amino-(3,5-dibromophenyl)methylidene]butanenitrile
CID 107981277
4-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372737
4-bromo-N-(1-bromopropan-2-yl)-N,2-dimethylbenzamide
CID 104556235

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile (CID 76922579) is 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile is CCC(C#N)=C(Cl)c1ccc(Br)cc1C.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile?
The InChIKey is FFYIATVCQHAVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN/c1-3-9(7-15)12(14)11-5-4-10(13)6-8(11)2/h4-6H,3H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile?
2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile has a molecular weight of 284.58 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)-chloromethylidene]butanenitrile is sourced from PubChem (CID 76922579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).