2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid

C13H13Cl2NO4 — CID 102090671

IUPAC2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1(CO)C(=O)O
InChIInChI=1S/C13H13Cl2NO4/c1-12(5-13(12,6-17)11(19)20)10(18)16-9-3-7(14)2-8(15)4-9/h2-4,17H,5-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyMCAWETHUBOOYKT-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.41
Rot. Bonds4

About 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid

2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid (PubChem CID 102090671) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid
PubChem CID102090671
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1(CO)C(=O)O
InChIInChI=1S/C13H13Cl2NO4/c1-12(5-13(12,6-17)11(19)20)10(18)16-9-3-7(14)2-8(15)4-9/h2-4,17H,5-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyMCAWETHUBOOYKT-UHFFFAOYSA-N
XLogP2.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
CID 4729426
5-[(3,5-dichlorophenyl)carbamoyl]-2H-furan-5-carboxylic acid
CID 163379914
1-N'-(3,5-dichlorophenyl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981521
2,2-dichloro-N-(3-chloro-4-fluorophenyl)-1-methylcyclopropane-1-carboxamide
CID 42910446
1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312361
1-(3,5-dichlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 103719568
1-cyano-N-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 80598456
N-(3,5-dichlorophenyl)-1-(4-ethylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974230
ethyl 1-[(3,5-dichlorophenyl)carbamoyl]cyclobutane-1-carboxylate
CID 19096840
N-(3,5-dichlorophenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971734
1-carbamothioyl-N-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 80591867
2,2-dichloro-1-methyl-N-phenylcyclopropane-1-carboxamide
CID 16624359

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid (CID 102090671) is 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid is CC1(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1(CO)C(=O)O.
What is the InChIKey of 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is MCAWETHUBOOYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c1-12(5-13(12,6-17)11(19)20)10(18)16-9-3-7(14)2-8(15)4-9/h2-4,17H,5-6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid?
2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 318.16 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)carbamoyl]-1-(hydroxymethyl)-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 102090671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).