3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H14BrNO3 — CID 64834804

IUPAC3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccccc1Br
InChIInChI=1S/C13H14BrNO3/c1-13(2)9(10(13)12(17)18)11(16)15-8-6-4-3-5-7(8)14/h3-6,9-10H,1-2H3,(H,15,16)(H,17,18)
InChIKeyJQWMBADJBZUZQM-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.74
Rot. Bonds3

About 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64834804) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64834804
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1ccccc1Br
InChIInChI=1S/C13H14BrNO3/c1-13(2)9(10(13)12(17)18)11(16)15-8-6-4-3-5-7(8)14/h3-6,9-10H,1-2H3,(H,15,16)(H,17,18)
InChIKeyJQWMBADJBZUZQM-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114093278
3-[(2,3-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836697
2,2-dimethyl-3-[[2-(methylaminomethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 64836949
3-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 104722402
cis-(1R,3S)-3-[[2-[2-(cyclopropylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391265
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206
cis-(1R,3S)-3-(2,3-dihydro-1,4-benzodioxin-5-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066114
cis-(1R,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390556
cis-(1S,3R)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390553
trans-(1S,3S)-3-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390554
3-[(2,4-dichlorophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834801
(2-bromophenyl)carbamic acid
CID 15021878

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64834804) is 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JQWMBADJBZUZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-13(2)9(10(13)12(17)18)11(16)15-8-6-4-3-5-7(8)14/h3-6,9-10H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64834804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).