3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile

C8H8N4O4 — CID 171870734

IUPAC3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cncc([N+](=O)[O-])c1N
InChIInChI=1S/C8H8N4O4/c9-1-6(13)8(14)4-2-11-3-5(7(4)10)12(15)16/h2-3,6,8,13-14H,(H2,10,11)
InChIKeyTZBCLMBXTDJSNK-UHFFFAOYSA-N
MW224.18 g/mol
LogP-0.51
Rot. Bonds3

About 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile

3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870734) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile
PubChem CID171870734
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC Name3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cncc([N+](=O)[O-])c1N
InChIInChI=1S/C8H8N4O4/c9-1-6(13)8(14)4-2-11-3-5(7(4)10)12(15)16/h2-3,6,8,13-14H,(H2,10,11)
InChIKeyTZBCLMBXTDJSNK-UHFFFAOYSA-N
XLogP-0.51
TPSA146.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-5-fluoro-3-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870859
1-(4-amino-5-nitro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171894304
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870855
3-nitro-5-propan-2-yloxypyridin-4-amine
CID 130057896
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
CID 171870872
3-(4-amino-5-nitro-3-pyridinyl)prop-2-yn-1-ol
CID 169485362
3-(2-chloro-6-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870679
3-nitro-5-(trifluoromethyl)pyridin-4-amine
CID 118811335
2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171871148
4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171894171

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile (CID 171870734) is 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cncc([N+](=O)[O-])c1N.
What is the InChIKey of 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
The InChIKey is TZBCLMBXTDJSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4/c9-1-6(13)8(14)4-2-11-3-5(7(4)10)12(15)16/h2-3,6,8,13-14H,(H2,10,11).
What are the key properties of 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile?
3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile has a molecular weight of 224.18 g/mol, XLogP of -0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).