3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile

C10H5BrClN — CID 130551270

IUPAC3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile
SMILESCc1cc(Br)c(C#CC#N)cc1Cl
InChIInChI=1S/C10H5BrClN/c1-7-5-9(11)8(3-2-4-13)6-10(7)12/h5-6H,1H3
InChIKeyRBILFQIJHPPJSL-UHFFFAOYSA-N
MW254.51 g/mol
LogP3.29
Rot. Bonds

About 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile

3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile (PubChem CID 130551270) has the molecular formula C10H5BrClN and a molecular weight of 254.51 g/mol. Its IUPAC name is 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile
PubChem CID130551270
Molecular FormulaC10H5BrClN
Molecular Weight254.51 g/mol
Exact Mass252.93
IUPAC Name3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile
SMILESCc1cc(Br)c(C#CC#N)cc1Cl
InChIInChI=1S/C10H5BrClN/c1-7-5-9(11)8(3-2-4-13)6-10(7)12/h5-6H,1H3
InChIKeyRBILFQIJHPPJSL-UHFFFAOYSA-N
XLogP3.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
2,4-dibromo-5-methylbenzonitrile
CID 12580552
3-(4-bromo-3-methylphenyl)prop-2-ynenitrile
CID 116791128
2,5-dibromo-4-chlorobenzonitrile
CID 169336345
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428
5-chloro-2-fluoro-4-methylbenzonitrile;ethane
CID 144708664
2-(2-bromo-5-chloro-4-methylanilino)-4-methylbenzonitrile
CID 104723789
2-(2-bromo-5-chloro-4-methylanilino)-6-chlorobenzonitrile
CID 104723788
2-bromo-5-methoxy-4-methylbenzonitrile
CID 117324664
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
3-(2-bromo-5-chloro-4-methylanilino)benzonitrile
CID 102817277

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile?
The IUPAC name of 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile (CID 130551270) is 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile is Cc1cc(Br)c(C#CC#N)cc1Cl.
What is the InChIKey of 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile?
The InChIKey is RBILFQIJHPPJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClN/c1-7-5-9(11)8(3-2-4-13)6-10(7)12/h5-6H,1H3.
What are the key properties of 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile?
3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile has a molecular weight of 254.51 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile is sourced from PubChem (CID 130551270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).