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

C12H11NO — CID 170474712

IUPAC4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
SMILESCOc1ccc(C#CCC#N)cc1C
InChIInChI=1S/C12H11NO/c1-10-9-11(5-3-4-8-13)6-7-12(10)14-2/h6-7,9H,4H2,1-2H3
InChIKeyDQOGDJXYPBWBJH-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.27
Rot. Bonds1

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

4-(4-methoxy-3-methylphenyl)but-3-ynenitrile (PubChem CID 170474712) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
PubChem CID170474712
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
SMILESCOc1ccc(C#CCC#N)cc1C
InChIInChI=1S/C12H11NO/c1-10-9-11(5-3-4-8-13)6-7-12(10)14-2/h6-7,9H,4H2,1-2H3
InChIKeyDQOGDJXYPBWBJH-UHFFFAOYSA-N
XLogP2.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethoxyphenyl)but-3-ynenitrile
CID 170475083
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
4-(4-chloro-3-methylphenyl)but-3-ynenitrile
CID 170474322
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
3-(4-methoxy-3-methylphenyl)prop-2-ynoic acid
CID 39238188
4-(2-methoxy-5-nitrophenyl)but-3-ynenitrile
CID 170475501
2-[4-[2-(4-methoxy-3-methylphenyl)ethynyl]-2-methylphenyl]acetic acid
CID 18710220
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
2-[4-(4-methoxy-3-methylphenyl)phenyl]acetonitrile
CID 82044296
4-[4-amino-3-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475712

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile?
The IUPAC name of 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile (CID 170474712) is 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile is COc1ccc(C#CCC#N)cc1C.
What is the InChIKey of 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile?
The InChIKey is DQOGDJXYPBWBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-10-9-11(5-3-4-8-13)6-7-12(10)14-2/h6-7,9H,4H2,1-2H3.
What are the key properties of 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile?
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile has a molecular weight of 185.23 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-methylphenyl)but-3-ynenitrile is sourced from PubChem (CID 170474712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).