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

C12H8ClN3O — CID 51796860

IUPAC(1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide
SMILESN#C[C@@H]1[C@@H](c2ccccc2Cl)[C@]1(C#N)C(N)=O
InChIInChI=1S/C12H8ClN3O/c13-9-4-2-1-3-7(9)10-8(5-14)12(10,6-15)11(16)17/h1-4,8,10H,(H2,16,17)/t8-,10-,12-/m1/s1
InChIKeyCXCXLJFSNLWSFV-HLUHBDAQSA-N
MW245.67 g/mol
LogP1.57
Rot. Bonds2

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

(1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide (PubChem CID 51796860) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide
PubChem CID51796860
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name(1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide
SMILESN#C[C@@H]1[C@@H](c2ccccc2Cl)[C@]1(C#N)C(N)=O
InChIInChI=1S/C12H8ClN3O/c13-9-4-2-1-3-7(9)10-8(5-14)12(10,6-15)11(16)17/h1-4,8,10H,(H2,16,17)/t8-,10-,12-/m1/s1
InChIKeyCXCXLJFSNLWSFV-HLUHBDAQSA-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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Related Compounds

cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 101229475
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
ethyl (1R,2S,3S,4R,6R)-3-(4-chlorobenzoyl)-2,6-bis(2-chlorophenyl)-4-(4-chlorophenyl)-1-cyano-4-hydroxycyclohexane-1-carboxylate
CID 124826777
(1R,2S,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile
CID 95166564
(1R,2R,3R)-1-(1-amino-2,2-dicyanoethenyl)-3-(3-chlorophenyl)cyclopropane-1,2-dicarbonitrile
CID 95166566
(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile
CID 6596072
(2S,3S)-3-(2-chlorophenyl)bicyclo[2.2.2]octane-2-carbonitrile
CID 18610714
methyl (1R,2S,3R)-3-(2-chlorophenyl)-2-cyano-2-(5-phenyl-1,3,4-oxadiazol-2-yl)cyclopropane-1-carboxylate
CID 24773329
1,2-dicyano-3-(2,3-dimethoxybenzoyl)cyclopropane-1-carboxamide
CID 42648405
(4S)-5-acetyl-4-(2-chlorophenyl)-6-methyl-2-sulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 1388320
2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 5117402
ethyl (5S)-3-benzhydrylidene-5-(2-chlorophenyl)-4,4-dicyanocyclopentene-1-carboxylate
CID 139091067

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide (CID 51796860) is (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide is N#C[C@@H]1[C@@H](c2ccccc2Cl)[C@]1(C#N)C(N)=O.
What is the InChIKey of (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide?
The InChIKey is CXCXLJFSNLWSFV-HLUHBDAQSA-N. The full InChI is InChI=1S/C12H8ClN3O/c13-9-4-2-1-3-7(9)10-8(5-14)12(10,6-15)11(16)17/h1-4,8,10H,(H2,16,17)/t8-,10-,12-/m1/s1.
What are the key properties of (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide?
(1S,2R,3R)-2-(2-chlorophenyl)-1,3-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 (1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide is sourced from PubChem (CID 51796860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).