1-[(4-nitro-2-pyridinyl)amino]butan-2-one

C9H11N3O3 — CID 159524521

IUPAC1-[(4-nitro-2-pyridinyl)amino]butan-2-one
SMILESCCC(=O)CNc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C9H11N3O3/c1-2-8(13)6-11-9-5-7(12(14)15)3-4-10-9/h3-5H,2,6H2,1H3,(H,10,11)
InChIKeyMCFJWRSGBOMGNH-UHFFFAOYSA-N
MW209.21 g/mol
LogP1.38
Rot. Bonds5

About 1-[(4-nitro-2-pyridinyl)amino]butan-2-one

1-[(4-nitro-2-pyridinyl)amino]butan-2-one (PubChem CID 159524521) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is 1-[(4-nitro-2-pyridinyl)amino]butan-2-one.

Molecular Properties

Compound Name1-[(4-nitro-2-pyridinyl)amino]butan-2-one
PubChem CID159524521
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name1-[(4-nitro-2-pyridinyl)amino]butan-2-one
SMILESCCC(=O)CNc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C9H11N3O3/c1-2-8(13)6-11-9-5-7(12(14)15)3-4-10-9/h3-5H,2,6H2,1H3,(H,10,11)
InChIKeyMCFJWRSGBOMGNH-UHFFFAOYSA-N
XLogP1.38
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(2-methyl-2-methylsulfonylpropyl)-4-nitropyridin-2-amine
CID 79563520
N-ethyl-N-methyl-2-[(4-nitro-2-pyridinyl)amino]propanamide
CID 103111708
2-ethyl-2-[(4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866257
N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitropyridin-2-amine
CID 114468787
1,1-dimethyl-2-(4-nitro-2-pyridinyl)hydrazine
CID 83025826
N-[4-[(4-nitro-2-pyridinyl)amino]phenyl]acetamide
CID 94281750
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
CID 114180511
N-[(4-methylcyclohexyl)methyl]-4-nitropyridin-2-amine
CID 55175056
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 62994385
N-[(3-methylcyclopentyl)methyl]-4-nitropyridin-2-amine
CID 107413743
N'-cyclopropyl-N'-methyl-N-(4-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62979922
3-bromo-N-(4-nitro-2-pyridinyl)benzamide
CID 3011463

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitro-2-pyridinyl)amino]butan-2-one?
The IUPAC name of 1-[(4-nitro-2-pyridinyl)amino]butan-2-one (CID 159524521) is 1-[(4-nitro-2-pyridinyl)amino]butan-2-one.
What is the SMILES notation for 1-[(4-nitro-2-pyridinyl)amino]butan-2-one?
The canonical SMILES for 1-[(4-nitro-2-pyridinyl)amino]butan-2-one is CCC(=O)CNc1cc([N+](=O)[O-])ccn1.
What is the InChIKey of 1-[(4-nitro-2-pyridinyl)amino]butan-2-one?
The InChIKey is MCFJWRSGBOMGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-2-8(13)6-11-9-5-7(12(14)15)3-4-10-9/h3-5H,2,6H2,1H3,(H,10,11).
What are the key properties of 1-[(4-nitro-2-pyridinyl)amino]butan-2-one?
1-[(4-nitro-2-pyridinyl)amino]butan-2-one has a molecular weight of 209.21 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitro-2-pyridinyl)amino]butan-2-one is sourced from PubChem (CID 159524521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).