cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H13Br2NO3 — CID 114093278

IUPACcis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C13H13Br2NO3/c1-13(2)8(9(13)12(18)19)11(17)16-10-6(14)4-3-5-7(10)15/h3-5,8-9H,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyCBSFHFNXYMFDCI-BDAKNGLRSA-N
MW391.06 g/mol
LogP3.51
Rot. Bonds3

About cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114093278) has the molecular formula C13H13Br2NO3 and a molecular weight of 391.06 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114093278
Molecular FormulaC13H13Br2NO3
Molecular Weight391.06 g/mol
Exact Mass388.93
IUPAC Namecis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C13H13Br2NO3/c1-13(2)8(9(13)12(18)19)11(17)16-10-6(14)4-3-5-7(10)15/h3-5,8-9H,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyCBSFHFNXYMFDCI-BDAKNGLRSA-N
XLogP3.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114093278) is cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1c(Br)cccc1Br.
What is the InChIKey of cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CBSFHFNXYMFDCI-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H13Br2NO3/c1-13(2)8(9(13)12(18)19)11(17)16-10-6(14)4-3-5-7(10)15/h3-5,8-9H,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 391.06 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(2,6-dibromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114093278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).