2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one

C13H14N2O3 — CID 43340493

IUPAC2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H14N2O3/c1-13(2,3)12(16)10-7-14-11-5-4-8(15(17)18)6-9(10)11/h4-7,14H,1-3H3
InChIKeyFFILQKOVHCPOPL-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.30
Rot. Bonds2

About 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one

2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one (PubChem CID 43340493) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
PubChem CID43340493
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H14N2O3/c1-13(2,3)12(16)10-7-14-11-5-4-8(15(17)18)6-9(10)11/h4-7,14H,1-3H3
InChIKeyFFILQKOVHCPOPL-UHFFFAOYSA-N
XLogP3.30
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
1-(5-fluoro-1H-indol-3-yl)-2,2-dimethylpropan-1-one
CID 53415729
3-(2,2-dimethylpropanoyl)-1H-indole-5-carbonitrile
CID 103942640
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035
(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
CID 10662398
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
6-nitro-3-pentanoyl-1H-quinolin-4-one
CID 44560519
(5-nitro-1H-indol-3-yl)-pyridin-3-ylmethanone
CID 43340513
(5-bromo-3-pyridinyl)-(5-nitro-1H-indol-3-yl)methanone
CID 43340497
N-(1-hydroxy-2-methylpropan-2-yl)-2-(5-nitro-1H-indol-3-yl)acetamide
CID 110000935
(6-nitro-4-oxo-1H-quinolin-3-yl) hydrogen carbonate
CID 70515512

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one (CID 43340493) is 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one?
The InChIKey is FFILQKOVHCPOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,3)12(16)10-7-14-11-5-4-8(15(17)18)6-9(10)11/h4-7,14H,1-3H3.
What are the key properties of 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one?
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one has a molecular weight of 246.27 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 43340493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).