2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole

C12H16N2O3 — CID 175192935

IUPAC2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
SMILESCCC1N(O)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C12H16N2O3/c1-4-11-12(2,3)9-6-5-8(14(16)17)7-10(9)13(11)15/h5-7,11,15H,4H2,1-3H3
InChIKeyBOGAAXSGZFKOTF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.86
Rot. Bonds2

About 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole

2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole (PubChem CID 175192935) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole.

Molecular Properties

Compound Name2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
PubChem CID175192935
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
SMILESCCC1N(O)c2cc([N+](=O)[O-])ccc2C1(C)C
InChIInChI=1S/C12H16N2O3/c1-4-11-12(2,3)9-6-5-8(14(16)17)7-10(9)13(11)15/h5-7,11,15H,4H2,1-3H3
InChIKeyBOGAAXSGZFKOTF-UHFFFAOYSA-N
XLogP2.86
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.86
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

1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide
CID 67263742
1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
CID 151001715
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
CID 118499467
1-[(1S,2R)-2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl]pyrrolidin-2-one
CID 70382946
N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)-2,2,2-trifluoroacetamide
CID 86634059
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
1-(2-hydroxy-3,3-dimethyl-6-nitro-1,2-dihydroinden-1-yl)piperidin-2-one
CID 14896385
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
1-(2-ethyl-5-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702065
1-ethylsulfonyl-6-nitro-2,3-dihydroindole
CID 110287378
[2-(3,4-dimethylpyrrolidin-1-yl)-5-nitrophenyl]methanol
CID 79189014

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole?
The IUPAC name of 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole (CID 175192935) is 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole.
What is the SMILES notation for 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole?
The canonical SMILES for 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole is CCC1N(O)c2cc([N+](=O)[O-])ccc2C1(C)C.
What is the InChIKey of 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole?
The InChIKey is BOGAAXSGZFKOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-11-12(2,3)9-6-5-8(14(16)17)7-10(9)13(11)15/h5-7,11,15H,4H2,1-3H3.
What are the key properties of 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole?
2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole has a molecular weight of 236.27 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole is sourced from PubChem (CID 175192935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).