2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate

C12H17BrN2O2 — CID 114195815

IUPAC2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate
SMILESCCCC(C)COC(=O)c1cc(N)ncc1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-4-8(2)7-17-12(16)9-5-11(14)15-6-10(9)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15)
InChIKeyMQHOBXIHGYDCEK-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.02
Rot. Bonds5

About 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate

2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate (PubChem CID 114195815) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate.

Molecular Properties

Compound Name2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate
PubChem CID114195815
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate
SMILESCCCC(C)COC(=O)c1cc(N)ncc1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-4-8(2)7-17-12(16)9-5-11(14)15-6-10(9)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15)
InChIKeyMQHOBXIHGYDCEK-UHFFFAOYSA-N
XLogP3.02
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpentyl 6-aminopyridine-3-carboxylate
CID 103284118
2-methylpentyl 6-bromopyridine-3-carboxylate
CID 103285936
2-methylpentyl 4-amino-2,6-difluorobenzoate
CID 114217298
2-amino-5-bromo-N-methyl-N-(3-methylbutyl)pyridine-4-carboxamide
CID 114193918
2-methylpentyl 2,3-difluoropyridine-4-carboxylate
CID 103285945
2-methylpentyl 2-sulfanylbenzoate
CID 107019144
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
2-(2-methylpentoxycarbonyl)benzoate
CID 154202187
2-amino-5-(2-methylpentoxy)benzamide
CID 103284498
2-amino-5-bromo-N-(2-butoxyethyl)pyridine-4-carboxamide
CID 114193926
2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate
CID 114208675
2-methylpentyl pyridine-2-carboxylate
CID 150671770

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate?
The IUPAC name of 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate (CID 114195815) is 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate.
What is the SMILES notation for 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate?
The canonical SMILES for 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate is CCCC(C)COC(=O)c1cc(N)ncc1Br.
What is the InChIKey of 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate?
The InChIKey is MQHOBXIHGYDCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-4-8(2)7-17-12(16)9-5-11(14)15-6-10(9)13/h5-6,8H,3-4,7H2,1-2H3,(H2,14,15).
What are the key properties of 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate?
2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate has a molecular weight of 301.18 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 2-amino-5-bromopyridine-4-carboxylate is sourced from PubChem (CID 114195815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).