methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate

C11H11BrCl2N2O2 — CID 89404953

IUPACmethyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(CC2CC2Br)c1N
InChIInChI=1S/C11H11BrCl2N2O2/c1-18-11(17)9-8(15)5(2-4-3-6(4)12)7(13)10(14)16-9/h4,6H,2-3,15H2,1H3
InChIKeyZLPQLNGCOCGKFP-UHFFFAOYSA-N
MW354.03 g/mol
LogP3.08
Rot. Bonds3

About methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate

methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate (PubChem CID 89404953) has the molecular formula C11H11BrCl2N2O2 and a molecular weight of 354.03 g/mol. Its IUPAC name is methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate
PubChem CID89404953
Molecular FormulaC11H11BrCl2N2O2
Molecular Weight354.03 g/mol
Exact Mass351.94
IUPAC Namemethyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(Cl)c(CC2CC2Br)c1N
InChIInChI=1S/C11H11BrCl2N2O2/c1-18-11(17)9-8(15)5(2-4-3-6(4)12)7(13)10(14)16-9/h4,6H,2-3,15H2,1H3
InChIKeyZLPQLNGCOCGKFP-UHFFFAOYSA-N
XLogP3.08
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.03
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate (CID 89404953) is methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate is COC(=O)c1nc(Cl)c(Cl)c(CC2CC2Br)c1N.
What is the InChIKey of methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate?
The InChIKey is ZLPQLNGCOCGKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrCl2N2O2/c1-18-11(17)9-8(15)5(2-4-3-6(4)12)7(13)10(14)16-9/h4,6H,2-3,15H2,1H3.
What are the key properties of methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate?
methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate has a molecular weight of 354.03 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(2-bromocyclopropyl)methyl]-5,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 89404953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).