(2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile

C19H17NO — CID 67210474

IUPAC(2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccccc2CCc2cc(CO)ccc21
InChIInChI=1S/C19H17NO/c1-13(11-20)19-17-5-3-2-4-15(17)7-8-16-10-14(12-21)6-9-18(16)19/h2-6,9-10,21H,7-8,12H2,1H3/b19-13+
InChIKeyJDMUTMGMSWEBIA-CPNJWEJPSA-N
MW275.35 g/mol
LogP3.62
Rot. Bonds1

About (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile

(2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile (PubChem CID 67210474) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
PubChem CID67210474
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name(2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccccc2CCc2cc(CO)ccc21
InChIInChI=1S/C19H17NO/c1-13(11-20)19-17-5-3-2-4-15(17)7-8-16-10-14(12-21)6-9-18(16)19/h2-6,9-10,21H,7-8,12H2,1H3/b19-13+
InChIKeyJDMUTMGMSWEBIA-CPNJWEJPSA-N
XLogP3.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile?
The IUPAC name of (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile (CID 67210474) is (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile?
The canonical SMILES for (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile is C/C(C#N)=C1/c2ccccc2CCc2cc(CO)ccc21.
What is the InChIKey of (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile?
The InChIKey is JDMUTMGMSWEBIA-CPNJWEJPSA-N. The full InChI is InChI=1S/C19H17NO/c1-13(11-20)19-17-5-3-2-4-15(17)7-8-16-10-14(12-21)6-9-18(16)19/h2-6,9-10,21H,7-8,12H2,1H3/b19-13+.
What are the key properties of (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile?
(2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile has a molecular weight of 275.35 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[6-(hydroxymethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene]propanenitrile is sourced from PubChem (CID 67210474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).