2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone

C12H15N3O3 — CID 82480521

IUPAC2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
SMILESCC1(C)CN(C(=O)CN)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H15N3O3/c1-12(2)7-14(11(16)6-13)10-4-3-8(15(17)18)5-9(10)12/h3-5H,6-7,13H2,1-2H3
InChIKeyQNNKBRPNLQJANF-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.18
Rot. Bonds2

About 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone

2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone (PubChem CID 82480521) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
PubChem CID82480521
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
SMILESCC1(C)CN(C(=O)CN)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H15N3O3/c1-12(2)7-14(11(16)6-13)10-4-3-8(15(17)18)5-9(10)12/h3-5H,6-7,13H2,1-2H3
InChIKeyQNNKBRPNLQJANF-UHFFFAOYSA-N
XLogP1.18
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.18
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

tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
CID 68676361
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
CID 118499467
2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone
CID 67264132
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76987365
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
4,4-difluoro-2,2-dimethyl-6-nitro-1,3a-dihydro-[1,3]oxazolo[3,2-a]indole
CID 102432657
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone?
The IUPAC name of 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone (CID 82480521) is 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone.
What is the SMILES notation for 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone?
The canonical SMILES for 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone is CC1(C)CN(C(=O)CN)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone?
The InChIKey is QNNKBRPNLQJANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-12(2)7-14(11(16)6-13)10-4-3-8(15(17)18)5-9(10)12/h3-5H,6-7,13H2,1-2H3.
What are the key properties of 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone?
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone has a molecular weight of 249.27 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone is sourced from PubChem (CID 82480521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).