1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

C11H8Cl3NO3 — CID 55034929

IUPAC1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C11H8Cl3NO3/c12-5-3-6(13)8(7(14)4-5)15-9(16)11(1-2-11)10(17)18/h3-4H,1-2H2,(H,15,16)(H,17,18)
InChIKeyMSZPCMWXIAKBMV-UHFFFAOYSA-N
MW308.55 g/mol
LogP3.45
Rot. Bonds3

About 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 55034929) has the molecular formula C11H8Cl3NO3 and a molecular weight of 308.55 g/mol. Its IUPAC name is 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID55034929
Molecular FormulaC11H8Cl3NO3
Molecular Weight308.55 g/mol
Exact Mass306.96
IUPAC Name1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1
InChIInChI=1S/C11H8Cl3NO3/c12-5-3-6(13)8(7(14)4-5)15-9(16)11(1-2-11)10(17)18/h3-4H,1-2H2,(H,15,16)(H,17,18)
InChIKeyMSZPCMWXIAKBMV-UHFFFAOYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-(2,4,6-trichlorophenyl)cyclopropane-1-carboxamide
CID 80590505
1-[(2-chloro-4,6-difluorophenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 83087352
1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058
1-[(2,3,5,6-tetramethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181806
1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095203
1-(aminomethyl)-N-(2,4,6-trichlorophenyl)cyclobutane-1-carboxamide
CID 115447386
1-[(2-chloro-4-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 115181821
1-[(2-chloro-5-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 103552439
1-[(4-bromo-2,3-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 114002064
1-[1-(2,4-dichlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096941
1-cyclopropyl-3-(2,4,6-trichlorophenyl)urea
CID 116654082
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 55034929) is 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is MSZPCMWXIAKBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3NO3/c12-5-3-6(13)8(7(14)4-5)15-9(16)11(1-2-11)10(17)18/h3-4H,1-2H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 308.55 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,6-trichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 55034929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).