3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H15BrClNO3 — CID 104722402

IUPAC3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc(Br)c(NC(=O)C2C(C(=O)O)C2(C)C)cc1Cl
InChIInChI=1S/C14H15BrClNO3/c1-6-4-7(15)9(5-8(6)16)17-12(18)10-11(13(19)20)14(10,2)3/h4-5,10-11H,1-3H3,(H,17,18)(H,19,20)
InChIKeyCHCKLCISXXMORM-UHFFFAOYSA-N
MW360.64 g/mol
LogP3.71
Rot. Bonds3

About 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 104722402) has the molecular formula C14H15BrClNO3 and a molecular weight of 360.64 g/mol. Its IUPAC name is 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID104722402
Molecular FormulaC14H15BrClNO3
Molecular Weight360.64 g/mol
Exact Mass358.99
IUPAC Name3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc(Br)c(NC(=O)C2C(C(=O)O)C2(C)C)cc1Cl
InChIInChI=1S/C14H15BrClNO3/c1-6-4-7(15)9(5-8(6)16)17-12(18)10-11(13(19)20)14(10,2)3/h4-5,10-11H,1-3H3,(H,17,18)(H,19,20)
InChIKeyCHCKLCISXXMORM-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynamide
CID 104723899
3-[(2,4-dichlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834801
N-(2-bromo-5-chloro-4-methylphenyl)-4,4-difluorocyclohexane-1-carboxamide
CID 104723881
3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834804
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114051902
cis-(1R,3S)-3-[(2-chloro-4-fluorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091551
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
cis-(1R,3S)-3-[(4-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065838
cis-(1R,3S)-3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52902046
cis-(1R,3S)-3-[(2-chloro-6-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114092541
3-[(5-chloro-2-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52996759

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 104722402) is 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1cc(Br)c(NC(=O)C2C(C(=O)O)C2(C)C)cc1Cl.
What is the InChIKey of 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CHCKLCISXXMORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO3/c1-6-4-7(15)9(5-8(6)16)17-12(18)10-11(13(19)20)14(10,2)3/h4-5,10-11H,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 360.64 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 104722402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).