2-(2-but-3-enoxyphenyl)acetonitrile

C12H13NO — CID 118308847

IUPAC2-(2-but-3-enoxyphenyl)acetonitrile
SMILESC=CCCOc1ccccc1CC#N
InChIInChI=1S/C12H13NO/c1-2-3-10-14-12-7-5-4-6-11(12)8-9-13/h2,4-7H,1,3,8,10H2
InChIKeyCUAGFTZKDKHBRF-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.71
Rot. Bonds5

About 2-(2-but-3-enoxyphenyl)acetonitrile

2-(2-but-3-enoxyphenyl)acetonitrile (PubChem CID 118308847) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(2-but-3-enoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-but-3-enoxyphenyl)acetonitrile
PubChem CID118308847
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-(2-but-3-enoxyphenyl)acetonitrile
SMILESC=CCCOc1ccccc1CC#N
InChIInChI=1S/C12H13NO/c1-2-3-10-14-12-7-5-4-6-11(12)8-9-13/h2,4-7H,1,3,8,10H2
InChIKeyCUAGFTZKDKHBRF-UHFFFAOYSA-N
XLogP2.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-but-3-enoxyphenyl)acetonitrile 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

2-[2-(cyanomethoxy)phenyl]acetonitrile
CID 55267337
2-(2-pentoxyphenyl)acetonitrile
CID 19869712
1-but-3-enoxy-2-phenylbenzene
CID 154014031
2-[2-(10,10-difluorodecoxy)phenyl]acetonitrile
CID 151705532
1-but-3-enoxy-2-methoxybenzene
CID 56629510
2-[2-[(2-but-3-enoxyethylamino)methyl]phenoxy]acetonitrile
CID 106397256
2-(2-but-3-enoxyphenyl)acetohydrazide
CID 118308824
1-[2-(2-but-3-enoxyethoxy)phenyl]-N-methylmethanamine
CID 62443049
2-(3-but-3-enoxyphenyl)acetonitrile
CID 70597705
2-bromo-1,3-bis(but-3-enoxy)benzene
CID 11077332
(2-hept-6-enoxyphenyl)methanol
CID 107007457
1-ethyl-2-hept-6-enoxybenzene
CID 107010566

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-but-3-enoxyphenyl)acetonitrile (CID 118308847) is 2-(2-but-3-enoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-but-3-enoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-but-3-enoxyphenyl)acetonitrile is C=CCCOc1ccccc1CC#N.
What is the InChIKey of 2-(2-but-3-enoxyphenyl)acetonitrile?
The InChIKey is CUAGFTZKDKHBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-3-10-14-12-7-5-4-6-11(12)8-9-13/h2,4-7H,1,3,8,10H2.
What are the key properties of 2-(2-but-3-enoxyphenyl)acetonitrile?
2-(2-but-3-enoxyphenyl)acetonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxyphenyl)acetonitrile is sourced from PubChem (CID 118308847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).