6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile

C16H14BrN5O2 — CID 158463192

IUPAC6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(=O)CBr)nc1.N#Cc1ccc(C(O)CN)nc1
InChIInChI=1S/C8H5BrN2O.C8H9N3O/c9-3-8(12)7-2-1-6(4-10)5-11-7;9-3-6-1-2-7(11-5-6)8(12)4-10/h1-2,5H,3H2;1-2,5,8,12H,4,10H2
InChIKeyHFKYUSOACIFJHH-UHFFFAOYSA-N
MW388.23 g/mol
LogP1.48
Rot. Bonds4

About 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile

6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile (PubChem CID 158463192) has the molecular formula C16H14BrN5O2 and a molecular weight of 388.23 g/mol. Its IUPAC name is 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile
PubChem CID158463192
Molecular FormulaC16H14BrN5O2
Molecular Weight388.23 g/mol
Exact Mass387.03
IUPAC Name6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(=O)CBr)nc1.N#Cc1ccc(C(O)CN)nc1
InChIInChI=1S/C8H5BrN2O.C8H9N3O/c9-3-8(12)7-2-1-6(4-10)5-11-7;9-3-6-1-2-7(11-5-6)8(12)4-10/h1-2,5H,3H2;1-2,5,8,12H,4,10H2
InChIKeyHFKYUSOACIFJHH-UHFFFAOYSA-N
XLogP1.48
TPSA136.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-bromoacetyl)pyridine-3-carbonitrile
CID 58497180
6-(3-bromo-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171859650
4-(5-cyano-2-pyridinyl)-3,4-dihydroxybutanamide
CID 171898842
6-[(1R,2S)-1-amino-2-hydroxypropyl]pyridine-3-carbonitrile
CID 55294065
N-(2-bromoethyl)-5-cyano-N-cyclopropylpyridine-2-carboxamide
CID 80665123
N-(1-aminobutan-2-yl)-5-cyanopyridine-2-carboxamide
CID 65193453
6-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carbonitrile
CID 171900634
3-[(5-cyanopyridine-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166460
(1R)-2-amino-1-(5-fluoro-2-pyridinyl)ethanol
CID 83128440
6-[2-(bromomethyl)-3-methylpyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 102788235
N-(1-amino-2,3-dimethylbutan-2-yl)-5-cyanopyridine-2-carboxamide
CID 115310434
chloro 5-cyanopyridine-2-carboxylate
CID 90373029

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile (CID 158463192) is 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile is N#Cc1ccc(C(=O)CBr)nc1.N#Cc1ccc(C(O)CN)nc1.
What is the InChIKey of 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile?
The InChIKey is HFKYUSOACIFJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O.C8H9N3O/c9-3-8(12)7-2-1-6(4-10)5-11-7;9-3-6-1-2-7(11-5-6)8(12)4-10/h1-2,5H,3H2;1-2,5,8,12H,4,10H2.
What are the key properties of 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile?
6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile has a molecular weight of 388.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-1-hydroxyethyl)pyridine-3-carbonitrile;6-(2-bromoacetyl)pyridine-3-carbonitrile is sourced from PubChem (CID 158463192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).