cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile

C17H15NO — CID 135020770

IUPACcis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
SMILESCOc1ccc([C@@H]2C[C@@]2(C#N)c2ccccc2)cc1
InChIInChI=1S/C17H15NO/c1-19-15-9-7-13(8-10-15)16-11-17(16,12-18)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3/t16-,17+/m0/s1
InChIKeyNLGWYRVRVYRMSG-DLBZAZTESA-N
MW249.31 g/mol
LogP3.64
Rot. Bonds3

About cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile

cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile (PubChem CID 135020770) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
PubChem CID135020770
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Namecis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile
SMILESCOc1ccc([C@@H]2C[C@@]2(C#N)c2ccccc2)cc1
InChIInChI=1S/C17H15NO/c1-19-15-9-7-13(8-10-15)16-11-17(16,12-18)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3/t16-,17+/m0/s1
InChIKeyNLGWYRVRVYRMSG-DLBZAZTESA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile?
The IUPAC name of cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile (CID 135020770) is cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile is COc1ccc([C@@H]2C[C@@]2(C#N)c2ccccc2)cc1.
What is the InChIKey of cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile?
The InChIKey is NLGWYRVRVYRMSG-DLBZAZTESA-N. The full InChI is InChI=1S/C17H15NO/c1-19-15-9-7-13(8-10-15)16-11-17(16,12-18)14-5-3-2-4-6-14/h2-10,16H,11H2,1H3/t16-,17+/m0/s1.
What are the key properties of cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile?
cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-(4-methoxyphenyl)-1-phenylcyclopropane-1-carbonitrile is sourced from PubChem (CID 135020770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).