cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile

C14H15Cl2NO — CID 58954778

IUPACcis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile
SMILESCO[C@@H]1CCC[C@@](C#N)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H15Cl2NO/c1-18-11-3-2-6-14(8-11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8H2,1H3/t11-,14-/m1/s1
InChIKeyORRFNEKJIRYORQ-BXUZGUMPSA-N
MW284.19 g/mol
LogP4.34
Rot. Bonds2

About cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile

cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile (PubChem CID 58954778) has the molecular formula C14H15Cl2NO and a molecular weight of 284.19 g/mol. Its IUPAC name is cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile
PubChem CID58954778
Molecular FormulaC14H15Cl2NO
Molecular Weight284.19 g/mol
Exact Mass283.05
IUPAC Namecis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile
SMILESCO[C@@H]1CCC[C@@](C#N)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H15Cl2NO/c1-18-11-3-2-6-14(8-11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8H2,1H3/t11-,14-/m1/s1
InChIKeyORRFNEKJIRYORQ-BXUZGUMPSA-N
XLogP4.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile?
The IUPAC name of cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile (CID 58954778) is cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile is CO[C@@H]1CCC[C@@](C#N)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile?
The InChIKey is ORRFNEKJIRYORQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H15Cl2NO/c1-18-11-3-2-6-14(8-11,9-17)10-4-5-12(15)13(16)7-10/h4-5,7,11H,2-3,6,8H2,1H3/t11-,14-/m1/s1.
What are the key properties of cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile?
cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile has a molecular weight of 284.19 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-(3,4-dichlorophenyl)-3-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 58954778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).