[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate

C20H18Cl2N2O2 — CID 13080308

IUPAC[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2cccc(Nc3ccccc3)c2)C1(Cl)Cl
InChIInChI=1S/C20H18Cl2N2O2/c1-19(2)17(20(19,21)22)18(25)26-16(12-23)13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11,16-17,24H,1-2H3
InChIKeyWSRPXPWXTXHBNP-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.37
Rot. Bonds5

About [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate

[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate (PubChem CID 13080308) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
PubChem CID13080308
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OC(C#N)c2cccc(Nc3ccccc3)c2)C1(Cl)Cl
InChIInChI=1S/C20H18Cl2N2O2/c1-19(2)17(20(19,21)22)18(25)26-16(12-23)13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11,16-17,24H,1-2H3
InChIKeyWSRPXPWXTXHBNP-UHFFFAOYSA-N
XLogP5.37
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[cyano-[3-[4-(trifluoromethyl)anilino]phenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 13106627
[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-(2,2,2-trifluoroethoxy)cyclopropane-1-carboxylate
CID 13080316
[(3-anilinophenyl)-cyanomethyl] 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
CID 13080317
[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate
CID 13106591
[(S)-cyano-(3-phenoxyphenyl)methyl] 4-(2,2-dichloroethenyl)-1,3-dimethylbicyclo[1.1.0]butane-2-carboxylate
CID 121419013
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348
[[3-[(4-chlorophenyl)-difluoromethyl]phenyl]-cyanomethyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 13244095
[cyano-[3-(2,3,4,5,6-pentadeuterio(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)oxyphenyl]methyl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 169440431
3-[(S)-cyano-(3-phenoxyphenyl)methoxy]carbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 102333830
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 3086172
cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54005947
trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 121362511

Frequently Asked Questions

What is the IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate (CID 13080308) is [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OC(C#N)c2cccc(Nc3ccccc3)c2)C1(Cl)Cl.
What is the InChIKey of [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
The InChIKey is WSRPXPWXTXHBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-19(2)17(20(19,21)22)18(25)26-16(12-23)13-7-6-10-15(11-13)24-14-8-4-3-5-9-14/h3-11,16-17,24H,1-2H3.
What are the key properties of [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate?
[(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate has a molecular weight of 389.28 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-anilinophenyl)-cyanomethyl] 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 13080308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).