3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol

C11H16N2O3 — CID 83271984

IUPAC3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
SMILESCc1cnc(CC(O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-7(2)11(14)5-9-4-10(13(15)16)8(3)6-12-9/h4,6-7,11,14H,5H2,1-3H3
InChIKeyHVEKKYSKMWCGEE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.86
Rot. Bonds4

About 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol

3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol (PubChem CID 83271984) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
PubChem CID83271984
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
SMILESCc1cnc(CC(O)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-7(2)11(14)5-9-4-10(13(15)16)8(3)6-12-9/h4,6-7,11,14H,5H2,1-3H3
InChIKeyHVEKKYSKMWCGEE-UHFFFAOYSA-N
XLogP1.86
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.86
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'}

Analyze 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-chlorobutyl)-5-methyl-4-nitropyridine
CID 83271579
N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
CID 83271531
1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
CID 83271487
N-(2,3-dimethylbutyl)-5-methyl-4-nitropyridin-2-amine
CID 83267138
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
CID 115554163
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
3-methyl-1-(3-nitro-2-pyridinyl)butan-2-ol
CID 63200954
2-(2-chlorobutyl)-4-methyl-5-nitropyridine
CID 79176104
3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 83268521
4,4-dimethyl-1-[(5-methyl-4-nitro-2-pyridinyl)amino]pentan-2-ol
CID 107153110
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol?
The IUPAC name of 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol (CID 83271984) is 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol.
What is the SMILES notation for 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol?
The canonical SMILES for 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol is Cc1cnc(CC(O)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol?
The InChIKey is HVEKKYSKMWCGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(2)11(14)5-9-4-10(13(15)16)8(3)6-12-9/h4,6-7,11,14H,5H2,1-3H3.
What are the key properties of 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol?
3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol has a molecular weight of 224.26 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol is sourced from PubChem (CID 83271984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).