3-(3-nitro-2-pyridinyl)pentan-2-one

C10H12N2O3 — CID 63196316

IUPAC3-(3-nitro-2-pyridinyl)pentan-2-one
SMILESCCC(C(C)=O)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O3/c1-3-8(7(2)13)10-9(12(14)15)5-4-6-11-10/h4-6,8H,3H2,1-2H3
InChIKeyJJWHAUAYBKNWHH-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.07
Rot. Bonds4

About 3-(3-nitro-2-pyridinyl)pentan-2-one

3-(3-nitro-2-pyridinyl)pentan-2-one (PubChem CID 63196316) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-(3-nitro-2-pyridinyl)pentan-2-one.

Molecular Properties

Compound Name3-(3-nitro-2-pyridinyl)pentan-2-one
PubChem CID63196316
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name3-(3-nitro-2-pyridinyl)pentan-2-one
SMILESCCC(C(C)=O)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O3/c1-3-8(7(2)13)10-9(12(14)15)5-4-6-11-10/h4-6,8H,3H2,1-2H3
InChIKeyJJWHAUAYBKNWHH-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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

diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate
CID 139643971
3-(3-nitro-4-pyridinyl)pentan-2-one
CID 63196616
(3-nitro-2-pyridinyl) 2-hydroxybutanoate
CID 57203374
2-(3-nitro-2-pyridinyl)-N-propylpentan-3-amine
CID 63562255
4-methyl-3-(3-nitro-2-pyridinyl)pentan-2-amine
CID 63197530
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-(8-nitroquinolin-4-yl)butanoic acid
CID 113428090
3-nitro-2-prop-1-en-2-ylpyridine
CID 170548751
(3R)-3-amino-3-(3-nitro-2-pyridinyl)propanenitrile
CID 55262389
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
N,4-dimethyl-3-(3-nitro-2-pyridinyl)pentan-2-amine
CID 55161032

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitro-2-pyridinyl)pentan-2-one?
The IUPAC name of 3-(3-nitro-2-pyridinyl)pentan-2-one (CID 63196316) is 3-(3-nitro-2-pyridinyl)pentan-2-one.
What is the SMILES notation for 3-(3-nitro-2-pyridinyl)pentan-2-one?
The canonical SMILES for 3-(3-nitro-2-pyridinyl)pentan-2-one is CCC(C(C)=O)c1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-nitro-2-pyridinyl)pentan-2-one?
The InChIKey is JJWHAUAYBKNWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-3-8(7(2)13)10-9(12(14)15)5-4-6-11-10/h4-6,8H,3H2,1-2H3.
What are the key properties of 3-(3-nitro-2-pyridinyl)pentan-2-one?
3-(3-nitro-2-pyridinyl)pentan-2-one has a molecular weight of 208.22 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitro-2-pyridinyl)pentan-2-one is sourced from PubChem (CID 63196316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).