3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol

C11H17N3O3 — CID 112698378

IUPAC3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-2-9(5-7-15)8-13-10-4-3-6-12-11(10)14(16)17/h3-4,6,9,13,15H,2,5,7-8H2,1H3
InChIKeyFISKRBJVFZWASI-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.81
Rot. Bonds7

About 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol

3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol (PubChem CID 112698378) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol.

Molecular Properties

Compound Name3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol
PubChem CID112698378
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol
SMILESCCC(CCO)CNc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-2-9(5-7-15)8-13-10-4-3-6-12-11(10)14(16)17/h3-4,6,9,13,15H,2,5,7-8H2,1H3
InChIKeyFISKRBJVFZWASI-UHFFFAOYSA-N
XLogP1.81
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]pentan-1-ol
CID 115644164
2-N,2-N-dimethyl-1-N-(2-nitro-3-pyridinyl)propane-1,2-diamine
CID 115586001
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine
CID 107390155
2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 115585333
1,1,1-trifluoro-3-[(2-nitro-3-pyridinyl)amino]propan-2-ol
CID 113224700
N-(2-cyclopropylpropyl)-2-nitropyridin-3-amine
CID 115591421
(2S)-2-[(2-nitro-3-pyridinyl)amino]propan-1-ol
CID 126999846
2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 112697194
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]pentan-1-ol
CID 81138189
2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol
CID 113424897
2-[(2-nitro-3-pyridinyl)amino]-N-propylacetamide
CID 112685108

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol?
The IUPAC name of 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol (CID 112698378) is 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol.
What is the SMILES notation for 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol?
The canonical SMILES for 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol is CCC(CCO)CNc1cccnc1[N+](=O)[O-].
What is the InChIKey of 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol?
The InChIKey is FISKRBJVFZWASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-9(5-7-15)8-13-10-4-3-6-12-11(10)14(16)17/h3-4,6,9,13,15H,2,5,7-8H2,1H3.
What are the key properties of 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol?
3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol has a molecular weight of 239.27 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol is sourced from PubChem (CID 112698378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).