methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate

C11H11BrN2O2 — CID 170466695

IUPACmethyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(C#CCCBr)c1
InChIInChI=1S/C11H11BrN2O2/c1-16-11(15)9-6-8(4-2-3-5-12)10(13)14-7-9/h6-7H,3,5H2,1H3,(H2,13,14)
InChIKeyKINMOLBNVLMWLZ-UHFFFAOYSA-N
MW283.12 g/mol
LogP1.59
Rot. Bonds2

About methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate

methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate (PubChem CID 170466695) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate
PubChem CID170466695
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Namemethyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cnc(N)c(C#CCCBr)c1
InChIInChI=1S/C11H11BrN2O2/c1-16-11(15)9-6-8(4-2-3-5-12)10(13)14-7-9/h6-7H,3,5H2,1H3,(H2,13,14)
InChIKeyKINMOLBNVLMWLZ-UHFFFAOYSA-N
XLogP1.59
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
2-amino-5-methoxycarbonylpyridine-3-carboxylic acid
CID 130066862
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethane;methyl 5-cyano-6-methylpyridine-3-carboxylate
CID 164905739
(2-amino-5-methoxycarbonyl-3-pyridinyl)oxyboronic acid
CID 169224427
methyl 4-[2-[7-(4-bromobut-1-ynyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethynyl]benzoate
CID 170457269
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
methyl 6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800288
methyl 5-cyano-6-iodopyridine-3-carboxylate
CID 164905377
5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170466786

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate (CID 170466695) is methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate is COC(=O)c1cnc(N)c(C#CCCBr)c1.
What is the InChIKey of methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate?
The InChIKey is KINMOLBNVLMWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-16-11(15)9-6-8(4-2-3-5-12)10(13)14-7-9/h6-7H,3,5H2,1H3,(H2,13,14).
What are the key properties of methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate?
methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate has a molecular weight of 283.12 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-(4-bromobut-1-ynyl)pyridine-3-carboxylate is sourced from PubChem (CID 170466695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).