3-methyl-1-(4-nitroindol-1-yl)butan-2-one

C13H14N2O3 — CID 79396035

IUPAC3-methyl-1-(4-nitroindol-1-yl)butan-2-one
SMILESCC(C)C(=O)Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C13H14N2O3/c1-9(2)13(16)8-14-7-6-10-11(14)4-3-5-12(10)15(17)18/h3-7,9H,8H2,1-2H3
InChIKeyNPYHYUFLIMZETK-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.77
Rot. Bonds4

About 3-methyl-1-(4-nitroindol-1-yl)butan-2-one

3-methyl-1-(4-nitroindol-1-yl)butan-2-one (PubChem CID 79396035) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-methyl-1-(4-nitroindol-1-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(4-nitroindol-1-yl)butan-2-one
PubChem CID79396035
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-methyl-1-(4-nitroindol-1-yl)butan-2-one
SMILESCC(C)C(=O)Cn1ccc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C13H14N2O3/c1-9(2)13(16)8-14-7-6-10-11(14)4-3-5-12(10)15(17)18/h3-7,9H,8H2,1-2H3
InChIKeyNPYHYUFLIMZETK-UHFFFAOYSA-N
XLogP2.77
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.77
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

N-(2-methylbutan-2-yl)-2-(4-nitroindol-1-yl)acetamide
CID 115635433
1-(4-methylpentyl)-4-nitroindole
CID 116623453
1-[(2,6-dimethylphenyl)methyl]-4-nitroindole
CID 115651038
2-amino-3-(4-nitroindol-1-yl)propanoic acid
CID 65442436
N-[3-(4-nitroindol-1-yl)propyl]acetamide
CID 75446448
N-[3-(dimethylamino)propyl]-2-(4-nitroindol-1-yl)acetamide
CID 71827851
N-methyl-1-[2-(4-nitroindol-1-yl)acetyl]piperidine-4-carboxamide
CID 75374008
4-nitro-1-(phenylmethoxymethyl)indole
CID 102940734
ethane;1-methyl-4-nitroindole
CID 143310904
2-(4-nitroindol-1-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 71827821
4-nitro-1-[(E)-3-phenylprop-2-enyl]indole
CID 115635429
1-[2-(1-methylimidazol-2-yl)ethyl]-4-nitroindole
CID 114531926

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-nitroindol-1-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(4-nitroindol-1-yl)butan-2-one (CID 79396035) is 3-methyl-1-(4-nitroindol-1-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(4-nitroindol-1-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(4-nitroindol-1-yl)butan-2-one is CC(C)C(=O)Cn1ccc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 3-methyl-1-(4-nitroindol-1-yl)butan-2-one?
The InChIKey is NPYHYUFLIMZETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9(2)13(16)8-14-7-6-10-11(14)4-3-5-12(10)15(17)18/h3-7,9H,8H2,1-2H3.
What are the key properties of 3-methyl-1-(4-nitroindol-1-yl)butan-2-one?
3-methyl-1-(4-nitroindol-1-yl)butan-2-one has a molecular weight of 246.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-nitroindol-1-yl)butan-2-one is sourced from PubChem (CID 79396035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).