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

C9H10N2O3 — CID 63199129

IUPAC1-(5-nitro-2-pyridinyl)butan-2-one
SMILESCCC(=O)Cc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N2O3/c1-2-9(12)5-7-3-4-8(6-10-7)11(13)14/h3-4,6H,2,5H2,1H3
InChIKeyXCMBZUFGBCWNBU-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.51
Rot. Bonds4

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

1-(5-nitro-2-pyridinyl)butan-2-one (PubChem CID 63199129) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-(5-nitro-2-pyridinyl)butan-2-one.

Molecular Properties

Compound Name1-(5-nitro-2-pyridinyl)butan-2-one
PubChem CID63199129
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-(5-nitro-2-pyridinyl)butan-2-one
SMILESCCC(=O)Cc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N2O3/c1-2-9(12)5-7-3-4-8(6-10-7)11(13)14/h3-4,6H,2,5H2,1H3
InChIKeyXCMBZUFGBCWNBU-UHFFFAOYSA-N
XLogP1.51
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-pyridinyl)butan-2-one?
The IUPAC name of 1-(5-nitro-2-pyridinyl)butan-2-one (CID 63199129) is 1-(5-nitro-2-pyridinyl)butan-2-one.
What is the SMILES notation for 1-(5-nitro-2-pyridinyl)butan-2-one?
The canonical SMILES for 1-(5-nitro-2-pyridinyl)butan-2-one is CCC(=O)Cc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(5-nitro-2-pyridinyl)butan-2-one?
The InChIKey is XCMBZUFGBCWNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-2-9(12)5-7-3-4-8(6-10-7)11(13)14/h3-4,6H,2,5H2,1H3.
What are the key properties of 1-(5-nitro-2-pyridinyl)butan-2-one?
1-(5-nitro-2-pyridinyl)butan-2-one has a molecular weight of 194.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-pyridinyl)butan-2-one is sourced from PubChem (CID 63199129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).