(1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile

C15H8ClN5 — CID 95166566

IUPAC(1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile
SMILESN#CC(C#N)=C(N)[C@]1(C#N)[C@H](C#N)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C15H8ClN5/c16-11-3-1-2-9(4-11)13-12(7-19)15(13,8-20)14(21)10(5-17)6-18/h1-4,12-13H,21H2/t12-,13+,15-/m1/s1
InChIKeyPINIDGPABYMYMH-VNHYZAJKSA-N
MW293.72 g/mol
LogP2.35
Rot. Bonds2

About (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile

(1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile (PubChem CID 95166566) has the molecular formula C15H8ClN5 and a molecular weight of 293.72 g/mol. Its IUPAC name is (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile
PubChem CID95166566
Molecular FormulaC15H8ClN5
Molecular Weight293.72 g/mol
Exact Mass293.05
IUPAC Name(1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile
SMILESN#CC(C#N)=C(N)[C@]1(C#N)[C@H](C#N)[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C15H8ClN5/c16-11-3-1-2-9(4-11)13-12(7-19)15(13,8-20)14(21)10(5-17)6-18/h1-4,12-13H,21H2/t12-,13+,15-/m1/s1
InChIKeyPINIDGPABYMYMH-VNHYZAJKSA-N
XLogP2.35
TPSA121.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile
CID 95166564
ethyl 2-(3-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 102570027
1-amino-3-(3-chlorophenyl)cyclobutane-1-carbonitrile
CID 131579141
(1R,2R,3R)-2-(3-chlorophenyl)-3-ethylsulfonyl-1-formylcyclopropane-1-carbonitrile
CID 124675700
(1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide
CID 51796860
methyl (1S,2R,3R,6R)-2-(3-chlorophenyl)-1-cyano-3-formyl-6-hydroxycyclohexane-1-carboxylate
CID 102297519
3-(3-chlorophenyl)-N-(diaminomethylidene)-2,2-dimethylcyclopropane-1-carboxamide
CID 54403204
1-[3-(3-chlorophenyl)-2,2-dimethylcyclopropyl]propan-1-one
CID 20778842
trans-(1R,3R)-3-(3-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 11481517
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5,5-diethylpyrrolidine-2-carboxylate
CID 67296998
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7319551
(1R,2R,3R)-2-(3-chlorophenyl)-1-(methoxymethyl)-3-methylsulfonylcyclopropane-1-carbonitrile
CID 124747761

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile?
The IUPAC name of (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile (CID 95166566) is (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile.
What is the SMILES notation for (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile?
The canonical SMILES for (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile is N#CC(C#N)=C(N)[C@]1(C#N)[C@H](C#N)[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile?
The InChIKey is PINIDGPABYMYMH-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H8ClN5/c16-11-3-1-2-9(4-11)13-12(7-19)15(13,8-20)14(21)10(5-17)6-18/h1-4,12-13H,21H2/t12-,13+,15-/m1/s1.
What are the key properties of (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile?
(1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile has a molecular weight of 293.72 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile is sourced from PubChem (CID 95166566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).