cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile

C18H10Cl2N2O — CID 11371238

IUPACcis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H10Cl2N2O/c19-12-6-7-13(14(20)8-12)15-16(18(15,9-21)10-22)17(23)11-4-2-1-3-5-11/h1-8,15-16H/t15-,16-/m0/s1
InChIKeyKBEDYUZPEILPNS-HOTGVXAUSA-N
MW341.20 g/mol
LogP4.62
Rot. Bonds3

About cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile

cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile (PubChem CID 11371238) has the molecular formula C18H10Cl2N2O and a molecular weight of 341.20 g/mol. Its IUPAC name is cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile.

Molecular Properties

Compound Namecis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile
PubChem CID11371238
Molecular FormulaC18H10Cl2N2O
Molecular Weight341.20 g/mol
Exact Mass340.02
IUPAC Namecis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H10Cl2N2O/c19-12-6-7-13(14(20)8-12)15-16(18(15,9-21)10-22)17(23)11-4-2-1-3-5-11/h1-8,15-16H/t15-,16-/m0/s1
InChIKeyKBEDYUZPEILPNS-HOTGVXAUSA-N
XLogP4.62
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_B(3)', 'substructure': 'N/A'}

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Related Compounds

cis-(2R,3R)-2-benzoyl-3-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 11405427
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5209204
(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6578251
(1S,2R,3R)-1-(1,3-benzothiazol-2-yl)-2-benzoyl-3-(2-chlorophenyl)cyclopropane-1-carbonitrile
CID 24773506
(1S,2S,3aS)-1-benzoyl-7-chloro-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7039556
(2S,3R,4S,6R)-3-benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
CID 139069447
N-(2,4-dichloroanilino)-2-oxo-2-phenylethanimidoyl cyanide
CID 830569
2,2-dicyano-3-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 5117402
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5284685
[(2R)-2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 7396529
1-benzoyl-7-chloro-2-(4-iodophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4918368

Frequently Asked Questions

What is the IUPAC name of cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile?
The IUPAC name of cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile (CID 11371238) is cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile.
What is the SMILES notation for cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile?
The canonical SMILES for cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile is N#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile?
The InChIKey is KBEDYUZPEILPNS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H10Cl2N2O/c19-12-6-7-13(14(20)8-12)15-16(18(15,9-21)10-22)17(23)11-4-2-1-3-5-11/h1-8,15-16H/t15-,16-/m0/s1.
What are the key properties of cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile?
cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile has a molecular weight of 341.20 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3S)-2-benzoyl-3-(2,4-dichlorophenyl)cyclopropane-1,1-dicarbonitrile is sourced from PubChem (CID 11371238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).