2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one

C12H14N2O3 — CID 70797782

IUPAC2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(C)C(=O)N1CCc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H14N2O3/c1-8(2)12(15)13-7-6-9-4-3-5-10(11(9)13)14(16)17/h3-5,8H,6-7H2,1-2H3
InChIKeyCIWOWBPKCGTPOU-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.14
Rot. Bonds2

About 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one

2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 70797782) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID70797782
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(C)C(=O)N1CCc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C12H14N2O3/c1-8(2)12(15)13-7-6-9-4-3-5-10(11(9)13)14(16)17/h3-5,8H,6-7H2,1-2H3
InChIKeyCIWOWBPKCGTPOU-UHFFFAOYSA-N
XLogP2.14
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.14
H-Bond Donors ≤ 50
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

1-(7-nitro-2,3-dihydroindol-1-yl)-2-phenylethanone
CID 112537046
(2-methylphenyl)-(7-nitro-2,3-dihydroindol-1-yl)methanone
CID 112537041
(3-methoxyphenyl)-(7-nitro-2,3-dihydroindol-1-yl)methanone
CID 112537037
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 27206617
(2S)-2-amino-1-(4-nitro-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119326470
3-amino-2-methyl-1-(4-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 120500994
2-(2,3-dihydroindole-1-carbonyl)-6-nitrobenzoic acid
CID 4313762
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one
CID 70940122
(7-amino-2,3-dihydroindol-1-yl)-(5-nitrothiophen-2-yl)methanone
CID 114455856
1-(5-bromo-7-nitro-2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethanone
CID 112536934
N-(1-acetyl-2,3-dihydroindol-7-yl)-2-methylpropanamide
CID 112537152

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one (CID 70797782) is 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one is CC(C)C(=O)N1CCc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is CIWOWBPKCGTPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(2)12(15)13-7-6-9-4-3-5-10(11(9)13)14(16)17/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one?
2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 234.25 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 70797782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).