3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol

C13H20N4O4 — CID 106103503

IUPAC3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol
SMILESCCNc1cc([N+](=O)[O-])cc(NCC2(O)CCOC2C)n1
InChIInChI=1S/C13H20N4O4/c1-3-14-11-6-10(17(19)20)7-12(16-11)15-8-13(18)4-5-21-9(13)2/h6-7,9,18H,3-5,8H2,1-2H3,(H2,14,15,16)
InChIKeyFTHOJUMZNAROCI-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.37
Rot. Bonds6

About 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol

3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol (PubChem CID 106103503) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol
PubChem CID106103503
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol
SMILESCCNc1cc([N+](=O)[O-])cc(NCC2(O)CCOC2C)n1
InChIInChI=1S/C13H20N4O4/c1-3-14-11-6-10(17(19)20)7-12(16-11)15-8-13(18)4-5-21-9(13)2/h6-7,9,18H,3-5,8H2,1-2H3,(H2,14,15,16)
InChIKeyFTHOJUMZNAROCI-UHFFFAOYSA-N
XLogP1.37
TPSA109.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol (CID 106103503) is 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol is CCNc1cc([N+](=O)[O-])cc(NCC2(O)CCOC2C)n1.
What is the InChIKey of 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol?
The InChIKey is FTHOJUMZNAROCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-14-11-6-10(17(19)20)7-12(16-11)15-8-13(18)4-5-21-9(13)2/h6-7,9,18H,3-5,8H2,1-2H3,(H2,14,15,16).
What are the key properties of 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol?
3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol has a molecular weight of 296.33 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-(ethylamino)-4-nitro-2-pyridinyl]amino]methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 106103503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).