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

C12H12BrClN2O3 — CID 114051902

IUPAC3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1cc(Br)cnc1Cl
InChIInChI=1S/C12H12BrClN2O3/c1-12(2)7(8(12)11(18)19)10(17)16-6-3-5(13)4-15-9(6)14/h3-4,7-8H,1-2H3,(H,16,17)(H,18,19)
InChIKeyHPTCZDVHXWBGFF-UHFFFAOYSA-N
MW347.60 g/mol
LogP2.79
Rot. Bonds3

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

3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 114051902) has the molecular formula C12H12BrClN2O3 and a molecular weight of 347.60 g/mol. Its IUPAC name is 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID114051902
Molecular FormulaC12H12BrClN2O3
Molecular Weight347.60 g/mol
Exact Mass345.97
IUPAC Name3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1cc(Br)cnc1Cl
InChIInChI=1S/C12H12BrClN2O3/c1-12(2)7(8(12)11(18)19)10(17)16-6-3-5(13)4-15-9(6)14/h3-4,7-8H,1-2H3,(H,16,17)(H,18,19)
InChIKeyHPTCZDVHXWBGFF-UHFFFAOYSA-N
XLogP2.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 114051902) is 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1cc(Br)cnc1Cl.
What is the InChIKey of 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is HPTCZDVHXWBGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3/c1-12(2)7(8(12)11(18)19)10(17)16-6-3-5(13)4-15-9(6)14/h3-4,7-8H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 347.60 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chloro-3-pyridinyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 114051902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).