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

C10H6BrN — CID 116791128

IUPAC3-(4-bromo-3-methylphenyl)prop-2-ynenitrile
SMILESCc1cc(C#CC#N)ccc1Br
InChIInChI=1S/C10H6BrN/c1-8-7-9(3-2-6-12)4-5-10(8)11/h4-5,7H,1H3
InChIKeyGADGUBYWORZEDW-UHFFFAOYSA-N
MW220.07 g/mol
LogP2.63
Rot. Bonds

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

3-(4-bromo-3-methylphenyl)prop-2-ynenitrile (PubChem CID 116791128) has the molecular formula C10H6BrN and a molecular weight of 220.07 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)prop-2-ynenitrile
PubChem CID116791128
Molecular FormulaC10H6BrN
Molecular Weight220.07 g/mol
Exact Mass218.97
IUPAC Name3-(4-bromo-3-methylphenyl)prop-2-ynenitrile
SMILESCc1cc(C#CC#N)ccc1Br
InChIInChI=1S/C10H6BrN/c1-8-7-9(3-2-6-12)4-5-10(8)11/h4-5,7H,1H3
InChIKeyGADGUBYWORZEDW-UHFFFAOYSA-N
XLogP2.63
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

lithium;alumane;4-bromo-3-methylbenzonitrile;(4-bromo-3-methylphenyl)methanamine;hydride
CID 158510263
3-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynenitrile
CID 130551270
4-[4-(4-bromo-3-methylphenyl)-6-(4-cyano-2-methylphenyl)-1,3,5-triazin-2-yl]-3-methylbenzonitrile
CID 102286290
3-(3-tert-butylphenyl)prop-2-ynenitrile
CID 164646726
3-(5-methylthiophen-3-yl)prop-2-ynenitrile
CID 130965907
2-(4-bromo-3-methylphenyl)-2-ethylbutanenitrile
CID 118431422
4-[4-(4-carboxy-3-methylphenyl)buta-1,3-diynyl]-2-methylbenzoic acid
CID 19870017
4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide
CID 115772398
4-amino-3-methylbenzonitrile
CID 7010316
5-[4-(3-amino-4-methylphenyl)buta-1,3-diynyl]-2-methylaniline
CID 139881243
1-bromo-4-iodo-2-methylbenzene
CID 2735574
2-(4-bromo-3-methylanilino)-2-methylpropanenitrile
CID 82131814

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile?
The IUPAC name of 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile (CID 116791128) is 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile is Cc1cc(C#CC#N)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile?
The InChIKey is GADGUBYWORZEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN/c1-8-7-9(3-2-6-12)4-5-10(8)11/h4-5,7H,1H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile?
3-(4-bromo-3-methylphenyl)prop-2-ynenitrile has a molecular weight of 220.07 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)prop-2-ynenitrile is sourced from PubChem (CID 116791128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).