5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile

C11H15N3O2 — CID 171881230

IUPAC5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
SMILESCc1cc(C(O)C(O)CCN)cnc1C#N
InChIInChI=1S/C11H15N3O2/c1-7-4-8(6-14-9(7)5-13)11(16)10(15)2-3-12/h4,6,10-11,15-16H,2-3,12H2,1H3
InChIKeyNPUPMSNYRGPABB-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.00
Rot. Bonds4

About 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile

5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile (PubChem CID 171881230) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
PubChem CID171881230
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
SMILESCc1cc(C(O)C(O)CCN)cnc1C#N
InChIInChI=1S/C11H15N3O2/c1-7-4-8(6-14-9(7)5-13)11(16)10(15)2-3-12/h4,6,10-11,15-16H,2-3,12H2,1H3
InChIKeyNPUPMSNYRGPABB-UHFFFAOYSA-N
XLogP0.00
TPSA103.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171893773
4-amino-1-(6-chloro-5-methyl-3-pyridinyl)butane-1,2-diol
CID 171880956
tert-butyl N-[4-(6-cyano-5-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884814
4-amino-1-(5-amino-6-methyl-3-pyridinyl)butane-1,2-diol
CID 171880918
5-(4-amino-1,2-dihydroxybutyl)pyridine-3-carbonitrile
CID 171880909
9H-fluoren-9-ylmethyl N-[3-(6-cyano-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834146
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
4-amino-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171880722
4-(4-amino-1,2-dihydroxybutyl)thiophene-2-carbonitrile
CID 171880737
4-amino-1-(1H-pyrrolo[3,2-b]pyridin-6-yl)butane-1,2-diol
CID 171881415
5-(4-amino-1,2-dihydroxybutyl)-2-chloropyridine-3-carboxylic acid
CID 171881681
5-(4-amino-1,2-dihydroxybutyl)-3-methyl-1H-pyridin-2-one
CID 171881026

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile (CID 171881230) is 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile is Cc1cc(C(O)C(O)CCN)cnc1C#N.
What is the InChIKey of 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile?
The InChIKey is NPUPMSNYRGPABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7-4-8(6-14-9(7)5-13)11(16)10(15)2-3-12/h4,6,10-11,15-16H,2-3,12H2,1H3.
What are the key properties of 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile?
5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 171881230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).