3-ethenoxybenzonitrile

C9H7NO — CID 11788364

IUPAC3-ethenoxybenzonitrile
SMILESC=COc1cccc(C#N)c1
InChIInChI=1S/C9H7NO/c1-2-11-9-5-3-4-8(6-9)7-10/h2-6H,1H2
InChIKeyHXZPDCUIXJROII-UHFFFAOYSA-N
MW145.16 g/mol
LogP2.08
Rot. Bonds2

About 3-ethenoxybenzonitrile

3-ethenoxybenzonitrile (PubChem CID 11788364) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-ethenoxybenzonitrile.

Molecular Properties

Compound Name3-ethenoxybenzonitrile
PubChem CID11788364
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name3-ethenoxybenzonitrile
SMILESC=COc1cccc(C#N)c1
InChIInChI=1S/C9H7NO/c1-2-11-9-5-3-4-8(6-9)7-10/h2-6H,1H2
InChIKeyHXZPDCUIXJROII-UHFFFAOYSA-N
XLogP2.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethenoxyethoxy)benzonitrile
CID 66734813
(3-cyanophenyl) cyanate
CID 134259418
1-ethenoxy-3-(3-ethenoxyphenyl)benzene
CID 118354654
4-ethenoxybenzene-1,2-dicarbonitrile
CID 45091107
3-(2-but-3-enoxyethoxy)benzonitrile
CID 43289826
3-(difluoromethoxy)benzonitrile
CID 2736988
3-(4-formylphenoxy)benzonitrile
CID 13238539
2-chloro-4-ethenoxybenzonitrile
CID 130564228
2-(3-cyanophenoxy)-N-prop-2-enylacetamide
CID 24699881
3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane
CID 157450705
3-pent-3-ynoxybenzonitrile
CID 104743889
3-ethenoxy-4-methoxybenzonitrile
CID 45091196

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxybenzonitrile?
The IUPAC name of 3-ethenoxybenzonitrile (CID 11788364) is 3-ethenoxybenzonitrile.
What is the SMILES notation for 3-ethenoxybenzonitrile?
The canonical SMILES for 3-ethenoxybenzonitrile is C=COc1cccc(C#N)c1.
What is the InChIKey of 3-ethenoxybenzonitrile?
The InChIKey is HXZPDCUIXJROII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-2-11-9-5-3-4-8(6-9)7-10/h2-6H,1H2.
What are the key properties of 3-ethenoxybenzonitrile?
3-ethenoxybenzonitrile has a molecular weight of 145.16 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxybenzonitrile is sourced from PubChem (CID 11788364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).