methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate

C11H10BrN3O2 — CID 170994093

IUPACmethyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NC1(C#N)CC1
InChIInChI=1S/C11H10BrN3O2/c1-17-10(16)8-4-7(12)5-14-9(8)15-11(6-13)2-3-11/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyBXIYHADFKHOXBC-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.10
Rot. Bonds3

About methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate

methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate (PubChem CID 170994093) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate
PubChem CID170994093
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Namemethyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1NC1(C#N)CC1
InChIInChI=1S/C11H10BrN3O2/c1-17-10(16)8-4-7(12)5-14-9(8)15-11(6-13)2-3-11/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyBXIYHADFKHOXBC-UHFFFAOYSA-N
XLogP2.10
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-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 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate (CID 170994093) is methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1NC1(C#N)CC1.
What is the InChIKey of methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate?
The InChIKey is BXIYHADFKHOXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-17-10(16)8-4-7(12)5-14-9(8)15-11(6-13)2-3-11/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate?
methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate has a molecular weight of 296.12 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(1-cyanocyclopropyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 170994093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).