ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid

C34H44N2O2 — CID 161210176

IUPACethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid
SMILESCC.CC.CC.N#CC1(c2ccccc2)CC1.N#CCc1ccccc1.O=C(O)C1(c2ccccc2)CC1
InChIInChI=1S/C10H9N.C10H10O2.C8H7N.3C2H6/c11-8-10(6-7-10)9-4-2-1-3-5-9;11-9(12)10(6-7-10)8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;3*1-2/h1-5H,6-7H2;1-5H,6-7H2,(H,11,12);1-5H,6H2;3*1-2H3
InChIKeyUWDACFMCMIEEEA-UHFFFAOYSA-N
MW512.74 g/mol
LogP8.88
Rot. Bonds4

About ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid

ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid (PubChem CID 161210176) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nameethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid
PubChem CID161210176
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC Nameethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid
SMILESCC.CC.CC.N#CC1(c2ccccc2)CC1.N#CCc1ccccc1.O=C(O)C1(c2ccccc2)CC1
InChIInChI=1S/C10H9N.C10H10O2.C8H7N.3C2H6/c11-8-10(6-7-10)9-4-2-1-3-5-9;11-9(12)10(6-7-10)8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;3*1-2/h1-5H,6-7H2;1-5H,6-7H2,(H,11,12);1-5H,6H2;3*1-2H3
InChIKeyUWDACFMCMIEEEA-UHFFFAOYSA-N
XLogP8.88
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
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1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 69117095
N-benzyl-3-(4-cyano-4-phenylpiperidin-1-yl)-N-methylpropanamide
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1-(2-ethylbutanoyl)-4-phenylpiperidine-4-carbonitrile
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1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
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5-(chloromethyl)-2,2-difluoro-1,3-benzodioxole;2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol;2,2-difluoro-5-methyl-1,3-benzodioxole
CID 157349084
3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid
CID 105483674
[(1R,4R)-4-cyano-1-[(dimethylamino)methyl]-4-phenylcycloheptyl] benzoate
CID 8762750
2-[[(4-cyano-4-phenylcyclohexyl)amino]methyl]-2-ethylbutanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid (CID 161210176) is ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid is CC.CC.CC.N#CC1(c2ccccc2)CC1.N#CCc1ccccc1.O=C(O)C1(c2ccccc2)CC1.
What is the InChIKey of ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid?
The InChIKey is UWDACFMCMIEEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C10H10O2.C8H7N.3C2H6/c11-8-10(6-7-10)9-4-2-1-3-5-9;11-9(12)10(6-7-10)8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;3*1-2/h1-5H,6-7H2;1-5H,6-7H2,(H,11,12);1-5H,6H2;3*1-2H3.
What are the key properties of ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid?
ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid has a molecular weight of 512.74 g/mol, XLogP of 8.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenylacetonitrile;1-phenylcyclopropane-1-carbonitrile;1-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 161210176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).