4-(4-chloro-3-methylphenyl)but-3-ynenitrile

C11H8ClN — CID 170474322

IUPAC4-(4-chloro-3-methylphenyl)but-3-ynenitrile
SMILESCc1cc(C#CCC#N)ccc1Cl
InChIInChI=1S/C11H8ClN/c1-9-8-10(4-2-3-7-13)5-6-11(9)12/h5-6,8H,3H2,1H3
InChIKeyYELWMEBPWAQVRE-UHFFFAOYSA-N
MW189.64 g/mol
LogP2.91
Rot. Bonds

About 4-(4-chloro-3-methylphenyl)but-3-ynenitrile

4-(4-chloro-3-methylphenyl)but-3-ynenitrile (PubChem CID 170474322) has the molecular formula C11H8ClN and a molecular weight of 189.64 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenyl)but-3-ynenitrile
PubChem CID170474322
Molecular FormulaC11H8ClN
Molecular Weight189.64 g/mol
Exact Mass189.03
IUPAC Name4-(4-chloro-3-methylphenyl)but-3-ynenitrile
SMILESCc1cc(C#CCC#N)ccc1Cl
InChIInChI=1S/C11H8ClN/c1-9-8-10(4-2-3-7-13)5-6-11(9)12/h5-6,8H,3H2,1H3
InChIKeyYELWMEBPWAQVRE-UHFFFAOYSA-N
XLogP2.91
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 52.91
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

4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile
CID 170474402
4-(3-bromoprop-1-ynyl)-1-chloro-2-methylbenzene
CID 130055683
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
4-naphthalen-2-ylbut-3-ynenitrile
CID 170474971
4-(2-methylquinolin-6-yl)but-3-ynenitrile
CID 170475554
4-(4-tert-butylphenyl)but-3-ynenitrile
CID 170475038
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
4-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
2-chloro-1-methyl-4-pent-1-ynylbenzene
CID 130055675
2-[3-(4-chloro-3-methylphenyl)prop-2-ynoxy]oxane
CID 146002992

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenyl)but-3-ynenitrile?
The IUPAC name of 4-(4-chloro-3-methylphenyl)but-3-ynenitrile (CID 170474322) is 4-(4-chloro-3-methylphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(4-chloro-3-methylphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(4-chloro-3-methylphenyl)but-3-ynenitrile is Cc1cc(C#CCC#N)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenyl)but-3-ynenitrile?
The InChIKey is YELWMEBPWAQVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN/c1-9-8-10(4-2-3-7-13)5-6-11(9)12/h5-6,8H,3H2,1H3.
What are the key properties of 4-(4-chloro-3-methylphenyl)but-3-ynenitrile?
4-(4-chloro-3-methylphenyl)but-3-ynenitrile has a molecular weight of 189.64 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenyl)but-3-ynenitrile is sourced from PubChem (CID 170474322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).