(E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile

C12H9NO — CID 102372957

IUPAC(E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile
SMILESN#C/C=C(\C#Cc1ccccc1)CO
InChIInChI=1S/C12H9NO/c13-9-8-12(10-14)7-6-11-4-2-1-3-5-11/h1-5,8,14H,10H2/b12-8+
InChIKeyFXCPNHAMONUSMJ-XYOKQWHBSA-N
MW183.21 g/mol
LogP1.48
Rot. Bonds1

About (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile

(E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile (PubChem CID 102372957) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile.

Molecular Properties

Compound Name(E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile
PubChem CID102372957
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name(E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile
SMILESN#C/C=C(\C#Cc1ccccc1)CO
InChIInChI=1S/C12H9NO/c13-9-8-12(10-14)7-6-11-4-2-1-3-5-11/h1-5,8,14H,10H2/b12-8+
InChIKeyFXCPNHAMONUSMJ-XYOKQWHBSA-N
XLogP1.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylidene-4-phenylbut-3-yn-1-ol
CID 10534945
2-(phenoxymethyl)but-2-enedinitrile
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CID 118147501
(E)-4,5-bis(2-phenylethynyl)oct-4-enedinitrile
CID 134977334
(E)-3-methyl-5-phenylpent-2-en-4-yn-1-ol
CID 10797282
3,3-bis(phenylsulfanyl)prop-2-enenitrile
CID 14419382
(E)-5-phenylpent-2-en-4-ynenitrile
CID 102085204
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
3-(2-phenylethynylselanyl)propan-1-ol
CID 24849972
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
CID 72543052
benzonitrile;boric acid;propane-1,3-diol
CID 159924856

Frequently Asked Questions

What is the IUPAC name of (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile?
The IUPAC name of (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile (CID 102372957) is (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile.
What is the SMILES notation for (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile?
The canonical SMILES for (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile is N#C/C=C(\C#Cc1ccccc1)CO.
What is the InChIKey of (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile?
The InChIKey is FXCPNHAMONUSMJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C12H9NO/c13-9-8-12(10-14)7-6-11-4-2-1-3-5-11/h1-5,8,14H,10H2/b12-8+.
What are the key properties of (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile?
(E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile has a molecular weight of 183.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(hydroxymethyl)-5-phenylpent-2-en-4-ynenitrile is sourced from PubChem (CID 102372957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).