1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone

C11H12N2O3 — CID 79176283

IUPAC1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone
SMILESCc1cc(CC(=O)C2CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-7-4-9(5-11(14)8-2-3-8)12-6-10(7)13(15)16/h4,6,8H,2-3,5H2,1H3
InChIKeyYBCSEZWQOWJLAT-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.82
Rot. Bonds4

About 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone

1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone (PubChem CID 79176283) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone
PubChem CID79176283
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone
SMILESCc1cc(CC(=O)C2CC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c1-7-4-9(5-11(14)8-2-3-8)12-6-10(7)13(15)16/h4,6,8H,2-3,5H2,1H3
InChIKeyYBCSEZWQOWJLAT-UHFFFAOYSA-N
XLogP1.82
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
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'}

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Related Compounds

1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
CID 83271487
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79173009
2-(2-chlorobutyl)-4-methyl-5-nitropyridine
CID 79176104
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
7-(4-methyl-5-nitro-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 59316236
CID 158750868
CID 158750868
4-methyl-5-nitropyridine-2-carbaldehyde
CID 14570994
N-[2-(aminomethyl)cyclopentyl]-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176067
1-(4-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylic acid
CID 79174111
(2S)-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964915
1-cyclopropyl-2-(5-nitroquinolin-8-yl)ethanone
CID 63355452

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone (CID 79176283) is 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone is Cc1cc(CC(=O)C2CC2)ncc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone?
The InChIKey is YBCSEZWQOWJLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-7-4-9(5-11(14)8-2-3-8)12-6-10(7)13(15)16/h4,6,8H,2-3,5H2,1H3.
What are the key properties of 1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone?
1-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone has a molecular weight of 220.23 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-cyclopropyl-2-(4-methyl-5-nitro-2-pyridinyl)ethanone is sourced from PubChem (CID 79176283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).