trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide

C12H8ClN3O — CID 684699

IUPACtrans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide
SMILESN#CC1(C#N)[C@H](C(N)=O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3O/c13-8-3-1-7(2-4-8)9-10(11(16)17)12(9,5-14)6-15/h1-4,9-10H,(H2,16,17)/t9-,10+/m1/s1
InChIKeyJYQNCAXINRLPRS-ZJUUUORDSA-N
MW245.67 g/mol
LogP1.57
Rot. Bonds2

About trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide

trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide (PubChem CID 684699) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide
PubChem CID684699
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Nametrans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide
SMILESN#CC1(C#N)[C@H](C(N)=O)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClN3O/c13-8-3-1-7(2-4-8)9-10(11(16)17)12(9,5-14)6-15/h1-4,9-10H,(H2,16,17)/t9-,10+/m1/s1
InChIKeyJYQNCAXINRLPRS-ZJUUUORDSA-N
XLogP1.57
TPSA90.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide (CID 684699) is trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide is N#CC1(C#N)[C@H](C(N)=O)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide?
The InChIKey is JYQNCAXINRLPRS-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H8ClN3O/c13-8-3-1-7(2-4-8)9-10(11(16)17)12(9,5-14)6-15/h1-4,9-10H,(H2,16,17)/t9-,10+/m1/s1.
What are the key properties of trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide?
trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide has a molecular weight of 245.67 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(4-chlorophenyl)-2,2-dicyanocyclopropane-1-carboxamide is sourced from PubChem (CID 684699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).