1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one

C10H12N2O3 — CID 83271487

IUPAC1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
SMILESCCC(=O)Cc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C10H12N2O3/c1-3-9(13)4-8-5-10(12(14)15)7(2)6-11-8/h5-6H,3-4H2,1-2H3
InChIKeyGSRNWJZZWMHKHG-UHFFFAOYSA-N
MW208.22 g/mol
LogP1.82
Rot. Bonds4

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

1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one (PubChem CID 83271487) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one.

Molecular Properties

Compound Name1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
PubChem CID83271487
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
SMILESCCC(=O)Cc1cc([N+](=O)[O-])c(C)cn1
InChIInChI=1S/C10H12N2O3/c1-3-9(13)4-8-5-10(12(14)15)7(2)6-11-8/h5-6H,3-4H2,1-2H3
InChIKeyGSRNWJZZWMHKHG-UHFFFAOYSA-N
XLogP1.82
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.82
H-Bond Donors ≤ 50
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 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one 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

1-(5-nitro-2-pyridinyl)butan-2-one
CID 63199129
3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
CID 83271984
2-(2-chlorobutyl)-5-methyl-4-nitropyridine
CID 83271579
1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 79176283
ethyl 2-[(5-methyl-4-nitro-2-pyridinyl)-propylamino]acetate
CID 83271526
3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 83268521
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
CID 83271531
methyl 2-[5-(difluoromethyl)-4-nitro-2-pyridinyl]acetate
CID 134673326
(5-butyl-4-nitro-2-pyridinyl)methanol
CID 13154058
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one?
The IUPAC name of 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one (CID 83271487) is 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one.
What is the SMILES notation for 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one?
The canonical SMILES for 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one is CCC(=O)Cc1cc([N+](=O)[O-])c(C)cn1.
What is the InChIKey of 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one?
The InChIKey is GSRNWJZZWMHKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-3-9(13)4-8-5-10(12(14)15)7(2)6-11-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one?
1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one has a molecular weight of 208.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one is sourced from PubChem (CID 83271487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).