3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol

C13H14N4O4 — CID 20556207

IUPAC3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2ccncc2)cnc1NCC(O)CO
InChIInChI=1S/C13H14N4O4/c18-8-11(19)7-16-13-12(17(20)21)5-10(6-15-13)9-1-3-14-4-2-9/h1-6,11,18-19H,7-8H2,(H,15,16)
InChIKeyLHZKBTFBDKRVRO-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.82
Rot. Bonds6

About 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol

3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol (PubChem CID 20556207) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol
PubChem CID20556207
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2ccncc2)cnc1NCC(O)CO
InChIInChI=1S/C13H14N4O4/c18-8-11(19)7-16-13-12(17(20)21)5-10(6-15-13)9-1-3-14-4-2-9/h1-6,11,18-19H,7-8H2,(H,15,16)
InChIKeyLHZKBTFBDKRVRO-UHFFFAOYSA-N
XLogP0.82
TPSA121.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
3-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]propane-1,2-diol
CID 80922216
6-[(2-hydroxy-3-methoxypropyl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438118
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
1-N-(5-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 66279622
5-chloro-3-nitro-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
CID 114111474
3-(5-fluoro-2-methyl-4-nitroanilino)propane-1,2-diol
CID 168593662
3-(4-amino-2-methyl-5-nitroanilino)propane-1,2-diol
CID 23500034
3-(6-pyridin-4-ylimidazo[4,5-b]pyridin-1-yl)propane-1,2-diol
CID 70573569
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
N-(5-chloro-3-nitro-2-pyridinyl)-N',2-dimethylpropane-1,3-diamine
CID 115303224
5-methyl-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridin-2-amine
CID 102913909

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol?
The IUPAC name of 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol (CID 20556207) is 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol is O=[N+]([O-])c1cc(-c2ccncc2)cnc1NCC(O)CO.
What is the InChIKey of 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol?
The InChIKey is LHZKBTFBDKRVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-8-11(19)7-16-13-12(17(20)21)5-10(6-15-13)9-1-3-14-4-2-9/h1-6,11,18-19H,7-8H2,(H,15,16).
What are the key properties of 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol?
3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol has a molecular weight of 290.28 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-5-pyridin-4-yl-2-pyridinyl)amino]propane-1,2-diol is sourced from PubChem (CID 20556207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).