methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate

C13H17BrN2O3 — CID 113255495

IUPACmethyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cccnc1Br
InChIInChI=1S/C13H17BrN2O3/c1-19-11(17)7-3-2-4-8-16-13(18)10-6-5-9-15-12(10)14/h5-6,9H,2-4,7-8H2,1H3,(H,16,18)
InChIKeyMZULKXJICGMJFZ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.31
Rot. Bonds7

About methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate

methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate (PubChem CID 113255495) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
PubChem CID113255495
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Namemethyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cccnc1Br
InChIInChI=1S/C13H17BrN2O3/c1-19-11(17)7-3-2-4-8-16-13(18)10-6-5-9-15-12(10)14/h5-6,9H,2-4,7-8H2,1H3,(H,16,18)
InChIKeyMZULKXJICGMJFZ-UHFFFAOYSA-N
XLogP2.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(5-methoxypentyl)pyridine-3-carboxamide
CID 103755024
methyl 6-[(2-methylpyridine-3-carbonyl)amino]hexanoate
CID 78951048
methyl 6-[(2-methylsulfanylpyridine-3-carbonyl)amino]hexanoate
CID 31839789
methyl 2-[(2-bromopyridine-3-carbonyl)amino]acetate
CID 103752231
2-bromo-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 103819583
methyl 6-[(3-hydroxy-2-methylbenzoyl)amino]hexanoate
CID 82786633
2-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103755606
2-bromo-N-[3-(methylamino)-3-oxopropyl]pyridine-3-carboxamide
CID 103754952
2-bromo-N-(5-hydroxy-4-methylpentyl)pyridine-3-carboxamide
CID 103862151
methyl 3-[(2-methylpyridine-3-carbonyl)amino]propanoate
CID 78950792
methyl 6-[(4-chloropyridine-3-carbonyl)amino]hexanoate
CID 103871236
2-bromo-N-(3-hydroxybutyl)pyridine-3-carboxamide
CID 103755462

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate (CID 113255495) is methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1cccnc1Br.
What is the InChIKey of methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate?
The InChIKey is MZULKXJICGMJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-19-11(17)7-3-2-4-8-16-13(18)10-6-5-9-15-12(10)14/h5-6,9H,2-4,7-8H2,1H3,(H,16,18).
What are the key properties of methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate?
methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate has a molecular weight of 329.19 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate is sourced from PubChem (CID 113255495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).