2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one

C13H14N2O3 — CID 43308954

IUPAC2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
SMILESCCC(C)C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C13H14N2O3/c1-3-8(2)13(16)11-7-14-12-6-9(15(17)18)4-5-10(11)12/h4-8,14H,3H2,1-2H3
InChIKeyOCGMMNBUIFQBQC-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.30
Rot. Bonds4

About 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one

2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one (PubChem CID 43308954) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
PubChem CID43308954
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
SMILESCCC(C)C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C13H14N2O3/c1-3-8(2)13(16)11-7-14-12-6-9(15(17)18)4-5-10(11)12/h4-8,14H,3H2,1-2H3
InChIKeyOCGMMNBUIFQBQC-UHFFFAOYSA-N
XLogP3.30
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one?
The IUPAC name of 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one (CID 43308954) is 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one?
The canonical SMILES for 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one is CCC(C)C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one?
The InChIKey is OCGMMNBUIFQBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-8(2)13(16)11-7-14-12-6-9(15(17)18)4-5-10(11)12/h4-8,14H,3H2,1-2H3.
What are the key properties of 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one?
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one has a molecular weight of 246.27 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 43308954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).