3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol

C13H20N2O3 — CID 103182311

IUPAC3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
SMILESCCC(Cc1ncc(C)c([N+](=O)[O-])c1C)C(C)O
InChIInChI=1S/C13H20N2O3/c1-5-11(10(4)16)6-12-9(3)13(15(17)18)8(2)7-14-12/h7,10-11,16H,5-6H2,1-4H3
InChIKeyJRGWMUWAYLCHIE-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.56
Rot. Bonds5

About 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol (PubChem CID 103182311) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
PubChem CID103182311
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
SMILESCCC(Cc1ncc(C)c([N+](=O)[O-])c1C)C(C)O
InChIInChI=1S/C13H20N2O3/c1-5-11(10(4)16)6-12-9(3)13(15(17)18)8(2)7-14-12/h7,10-11,16H,5-6H2,1-4H3
InChIKeyJRGWMUWAYLCHIE-UHFFFAOYSA-N
XLogP2.56
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
CID 103182535
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
1-(3,5-dimethyl-4-nitro-2-pyridinyl)pentan-3-amine
CID 103186135
4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]pentan-2-ol
CID 103185836
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine
CID 103186145
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-pentan-3-ylamino]ethanol
CID 103182719
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
CID 103186224

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol?
The IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol (CID 103182311) is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol is CCC(Cc1ncc(C)c([N+](=O)[O-])c1C)C(C)O.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol?
The InChIKey is JRGWMUWAYLCHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-11(10(4)16)6-12-9(3)13(15(17)18)8(2)7-14-12/h7,10-11,16H,5-6H2,1-4H3.
What are the key properties of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol?
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol has a molecular weight of 252.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol is sourced from PubChem (CID 103182311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).