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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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).