3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol

C9H14N4O4 — CID 80850691

IUPAC3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O4/c1-9(15,5-14)4-11-8-6(13(16)17)2-3-7(10)12-8/h2-3,14-15H,4-5H2,1H3,(H3,10,11,12)
InChIKeySQCZWXLJVDCNOY-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.27
Rot. Bonds5

About 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol

3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol (PubChem CID 80850691) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
PubChem CID80850691
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H14N4O4/c1-9(15,5-14)4-11-8-6(13(16)17)2-3-7(10)12-8/h2-3,14-15H,4-5H2,1H3,(H3,10,11,12)
InChIKeySQCZWXLJVDCNOY-UHFFFAOYSA-N
XLogP-0.27
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
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-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 80842997
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropan-1-ol
CID 80841044
1-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]-2-methylbutan-2-ol
CID 80916085
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 80792164
3-nitro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-2,6-diamine
CID 80849081
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
3-nitro-2-N-(3-phenylbutyl)pyridine-2,6-diamine
CID 80807970
2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 114181114

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol (CID 80850691) is 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol is CC(O)(CO)CNc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol?
The InChIKey is SQCZWXLJVDCNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-9(15,5-14)4-11-8-6(13(16)17)2-3-7(10)12-8/h2-3,14-15H,4-5H2,1H3,(H3,10,11,12).
What are the key properties of 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol?
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol has a molecular weight of 242.23 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 80850691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).