1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone

C12H14N2O3 — CID 66876753

IUPAC1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone
SMILESCC(=O)C1Nc2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C12H14N2O3/c1-7(15)11-12(2,3)9-5-4-8(14(16)17)6-10(9)13-11/h4-6,11,13H,1-3H3
InChIKeyWJQDYHPJYLIHNX-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.26
Rot. Bonds2

About 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone

1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone (PubChem CID 66876753) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone
PubChem CID66876753
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone
SMILESCC(=O)C1Nc2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C12H14N2O3/c1-7(15)11-12(2,3)9-5-4-8(14(16)17)6-10(9)13-11/h4-6,11,13H,1-3H3
InChIKeyWJQDYHPJYLIHNX-UHFFFAOYSA-N
XLogP2.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
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

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CID 121221418
methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 59440122
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40541667
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
6,6-dimethyl-3-nitro-1a,6a-dihydroindeno[1,2-b]oxirene
CID 14896382
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
CID 175192935
3,3-dimethyl-6-nitro-2H-1,2-benzothiazole
CID 90885107

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone?
The IUPAC name of 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone (CID 66876753) is 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone.
What is the SMILES notation for 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone?
The canonical SMILES for 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone is CC(=O)C1Nc2cc([N+](=O)[O-])ccc2C1(C)C.
What is the InChIKey of 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone?
The InChIKey is WJQDYHPJYLIHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7(15)11-12(2,3)9-5-4-8(14(16)17)6-10(9)13-11/h4-6,11,13H,1-3H3.
What are the key properties of 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone?
1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone has a molecular weight of 234.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-6-nitro-1,2-dihydroindol-2-yl)ethanone is sourced from PubChem (CID 66876753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).