3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol

C11H18N4O3 — CID 80842997

IUPAC3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-3-11(16,4-2)7-13-10-8(15(17)18)5-6-9(12)14-10/h5-6,16H,3-4,7H2,1-2H3,(H3,12,13,14)
InChIKeyBETNYFVXFIYQRO-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.53
Rot. Bonds6

About 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol

3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol (PubChem CID 80842997) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
PubChem CID80842997
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O3/c1-3-11(16,4-2)7-13-10-8(15(17)18)5-6-9(12)14-10/h5-6,16H,3-4,7H2,1-2H3,(H3,12,13,14)
InChIKeyBETNYFVXFIYQRO-UHFFFAOYSA-N
XLogP1.53
TPSA114.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-2-methylpropane-1,2-diol
CID 80850691
2-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106332163
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
1-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]-2-methylbutan-2-ol
CID 80916085
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropan-1-ol
CID 80841044
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
N-(2,2-dimethylbutyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 103466734
3-nitro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-2,6-diamine
CID 80849081
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-ethylethanesulfonamide
CID 106343419
3-nitro-2-N-(3-propoxypropyl)pyridine-2,6-diamine
CID 82946841
2-N-(2-butoxyethyl)-3-nitropyridine-2,6-diamine
CID 80819270

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol?
The IUPAC name of 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol (CID 80842997) is 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol is CCC(O)(CC)CNc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol?
The InChIKey is BETNYFVXFIYQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-11(16,4-2)7-13-10-8(15(17)18)5-6-9(12)14-10/h5-6,16H,3-4,7H2,1-2H3,(H3,12,13,14).
What are the key properties of 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol?
3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol has a molecular weight of 254.29 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol is sourced from PubChem (CID 80842997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).