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

C12H13NO — CID 70597705

IUPAC2-(3-but-3-enoxyphenyl)acetonitrile
SMILESC=CCCOc1cccc(CC#N)c1
InChIInChI=1S/C12H13NO/c1-2-3-9-14-12-6-4-5-11(10-12)7-8-13/h2,4-6,10H,1,3,7,9H2
InChIKeyLFYQKUSYWGYEKQ-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.71
Rot. Bonds5

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

2-(3-but-3-enoxyphenyl)acetonitrile (PubChem CID 70597705) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(3-but-3-enoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-but-3-enoxyphenyl)acetonitrile
PubChem CID70597705
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name2-(3-but-3-enoxyphenyl)acetonitrile
SMILESC=CCCOc1cccc(CC#N)c1
InChIInChI=1S/C12H13NO/c1-2-3-9-14-12-6-4-5-11(10-12)7-8-13/h2,4-6,10H,1,3,7,9H2
InChIKeyLFYQKUSYWGYEKQ-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'}

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Related Compounds

2-[3-(2-chloroethoxy)phenyl]acetonitrile
CID 171785763
2-[3-[2-(3-propoxyphenyl)ethyl]phenyl]acetonitrile
CID 141318106
2-[3-(2-naphthalen-2-ylethoxy)phenyl]acetonitrile
CID 141063911
1-(bromomethyl)-3-pent-4-enoxybenzene
CID 86076126
3-(2-but-3-enoxyethoxy)benzonitrile
CID 43289826
2-[3-[(4-fluorophenyl)methoxy]phenyl]acetonitrile
CID 170886344
2-(2-but-3-enoxyphenyl)acetonitrile
CID 118308847
1-but-3-enoxy-3-fluorobenzene;methanol
CID 162380049
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
4-but-3-enoxypyridine-2-carbonitrile
CID 62936255
N-methyl-1-[3-(2-pent-4-enoxyethoxy)phenyl]methanamine
CID 79112841

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-enoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-but-3-enoxyphenyl)acetonitrile (CID 70597705) is 2-(3-but-3-enoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-but-3-enoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-but-3-enoxyphenyl)acetonitrile is C=CCCOc1cccc(CC#N)c1.
What is the InChIKey of 2-(3-but-3-enoxyphenyl)acetonitrile?
The InChIKey is LFYQKUSYWGYEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-3-9-14-12-6-4-5-11(10-12)7-8-13/h2,4-6,10H,1,3,7,9H2.
What are the key properties of 2-(3-but-3-enoxyphenyl)acetonitrile?
2-(3-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-(3-but-3-enoxyphenyl)acetonitrile is sourced from PubChem (CID 70597705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).