3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid

C20H16Cl2N2O4 — CID 68846032

IUPAC3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid
SMILESN#Cc1ccc(C(N)=O)cc1Cl.O=C(O)C(=O)CC1(c2ccccc2Cl)CC1
InChIInChI=1S/C12H11ClO3.C8H5ClN2O/c13-9-4-2-1-3-8(9)12(5-6-12)7-10(14)11(15)16;9-7-3-5(8(11)12)1-2-6(7)4-10/h1-4H,5-7H2,(H,15,16);1-3H,(H2,11,12)
InChIKeyVTHGTIHBSARVGH-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.73
Rot. Bonds5

About 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid

3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid (PubChem CID 68846032) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid.

Molecular Properties

Compound Name3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid
PubChem CID68846032
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid
SMILESN#Cc1ccc(C(N)=O)cc1Cl.O=C(O)C(=O)CC1(c2ccccc2Cl)CC1
InChIInChI=1S/C12H11ClO3.C8H5ClN2O/c13-9-4-2-1-3-8(9)12(5-6-12)7-10(14)11(15)16;9-7-3-5(8(11)12)1-2-6(7)4-10/h1-4H,5-7H2,(H,15,16);1-3H,(H2,11,12)
InChIKeyVTHGTIHBSARVGH-UHFFFAOYSA-N
XLogP3.73
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-3-(trifluoromethyl)benzamide;3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropyl]-2-oxopropanoic acid
CID 87638147
2-[1-(2-chlorophenyl)cyclopentyl]acetamide
CID 121345002
3-chloro-4-cyano-N-[1-(2-fluorophenyl)cyclopropyl]benzamide
CID 146090668
2-chlorobenzonitrile;1-(2-chlorophenyl)cyclopropan-1-amine
CID 161134756
2-chloro-4-(cyclobutanecarbonyl)benzonitrile
CID 138109981
2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid
CID 81165267
4-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-3-cyanobenzenesulfonamide
CID 133319980
N-(3-chloro-4-cyanophenyl)-1-phenylcyclobutane-1-carboxamide
CID 134044735
[1-(2-chlorophenyl)cyclopropyl]methanamine;hydrochloride
CID 46736468
2-[1-(2-fluorophenyl)cyclopropyl]acetic acid
CID 82075914
2-[1-(3-chloro-2-methoxyphenyl)cyclopropyl]acetic acid
CID 84800640
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid?
The IUPAC name of 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid (CID 68846032) is 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid.
What is the SMILES notation for 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid?
The canonical SMILES for 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid is N#Cc1ccc(C(N)=O)cc1Cl.O=C(O)C(=O)CC1(c2ccccc2Cl)CC1.
What is the InChIKey of 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid?
The InChIKey is VTHGTIHBSARVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3.C8H5ClN2O/c13-9-4-2-1-3-8(9)12(5-6-12)7-10(14)11(15)16;9-7-3-5(8(11)12)1-2-6(7)4-10/h1-4H,5-7H2,(H,15,16);1-3H,(H2,11,12).
What are the key properties of 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid?
3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid has a molecular weight of 419.26 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyanobenzamide;3-[1-(2-chlorophenyl)cyclopropyl]-2-oxopropanoic acid is sourced from PubChem (CID 68846032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).