4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene

C13H15NO2 — CID 21472413

IUPAC4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.N#Cc1ccc(O)cc1
InChIInChI=1S/C7H5NO.C6H10O/c8-5-6-1-3-7(9)4-2-6;1-3-5-7-6-4-2/h1-4,9H;3-4H,1-2,5-6H2
InChIKeyFSMNQDHOWHYGBZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.64
Rot. Bonds4

About 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene

4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene (PubChem CID 21472413) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene.

Molecular Properties

Compound Name4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene
PubChem CID21472413
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene
SMILESC=CCOCC=C.N#Cc1ccc(O)cc1
InChIInChI=1S/C7H5NO.C6H10O/c8-5-6-1-3-7(9)4-2-6;1-3-5-7-6-4-2/h1-4,9H;3-4H,1-2,5-6H2
InChIKeyFSMNQDHOWHYGBZ-UHFFFAOYSA-N
XLogP2.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene?
The IUPAC name of 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene (CID 21472413) is 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene.
What is the SMILES notation for 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene?
The canonical SMILES for 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene is C=CCOCC=C.N#Cc1ccc(O)cc1.
What is the InChIKey of 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene?
The InChIKey is FSMNQDHOWHYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C6H10O/c8-5-6-1-3-7(9)4-2-6;1-3-5-7-6-4-2/h1-4,9H;3-4H,1-2,5-6H2.
What are the key properties of 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene?
4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene has a molecular weight of 217.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybenzonitrile;3-prop-2-enoxyprop-1-ene is sourced from PubChem (CID 21472413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).