ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile

C18H21NO — CID 142064777

IUPACethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile
SMILESC=C(O)c1cc(C)c2c(CC#N)cccc2c1C.CC
InChIInChI=1S/C16H15NO.C2H6/c1-10-9-15(12(3)18)11(2)14-6-4-5-13(7-8-17)16(10)14;1-2/h4-6,9,18H,3,7H2,1-2H3;1-2H3
InChIKeyQCQKYYYEVBUFHT-UHFFFAOYSA-N
MW267.37 g/mol
LogP5.08
Rot. Bonds2

About ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile

ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile (PubChem CID 142064777) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile
PubChem CID142064777
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Nameethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile
SMILESC=C(O)c1cc(C)c2c(CC#N)cccc2c1C.CC
InChIInChI=1S/C16H15NO.C2H6/c1-10-9-15(12(3)18)11(2)14-6-4-5-13(7-8-17)16(10)14;1-2/h4-6,9,18H,3,7H2,1-2H3;1-2H3
InChIKeyQCQKYYYEVBUFHT-UHFFFAOYSA-N
XLogP5.08
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.37
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(3-hydroxy-2,4-dimethylphenyl)acetonitrile
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2-[2-chloro-3-(cyanomethyl)phenyl]acetonitrile
CID 56997307
2-(8-tert-butylnaphthalen-1-yl)acetonitrile
CID 168848356
2-[2-(3,4-dimethylphenyl)phenyl]acetonitrile
CID 82107009
ethane;2-(5-fluoro-2-methylphenyl)acetonitrile
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2-[2-[(2,3-dimethylphenoxy)methyl]phenyl]acetonitrile
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2-tellurophen-2-ylacetonitrile
CID 175082841

Frequently Asked Questions

What is the IUPAC name of ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile?
The IUPAC name of ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile (CID 142064777) is ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile.
What is the SMILES notation for ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile?
The canonical SMILES for ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile is C=C(O)c1cc(C)c2c(CC#N)cccc2c1C.CC.
What is the InChIKey of ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile?
The InChIKey is QCQKYYYEVBUFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO.C2H6/c1-10-9-15(12(3)18)11(2)14-6-4-5-13(7-8-17)16(10)14;1-2/h4-6,9,18H,3,7H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile?
ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile has a molecular weight of 267.37 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[6-(1-hydroxyethenyl)-5,8-dimethylnaphthalen-1-yl]acetonitrile is sourced from PubChem (CID 142064777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).