2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol

C12H16N2O2 — CID 175678969

IUPAC2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol
SMILESCCC1=C2C(CC=C1)C(CCO)=CN2N=O
InChIInChI=1S/C12H16N2O2/c1-2-9-4-3-5-11-10(6-7-15)8-14(13-16)12(9)11/h3-4,8,11,15H,2,5-7H2,1H3
InChIKeyUXTBVOWQQXYHQG-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.49
Rot. Bonds4

About 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol

2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol (PubChem CID 175678969) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol.

Molecular Properties

Compound Name2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol
PubChem CID175678969
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol
SMILESCCC1=C2C(CC=C1)C(CCO)=CN2N=O
InChIInChI=1S/C12H16N2O2/c1-2-9-4-3-5-11-10(6-7-15)8-14(13-16)12(9)11/h3-4,8,11,15H,2,5-7H2,1H3
InChIKeyUXTBVOWQQXYHQG-UHFFFAOYSA-N
XLogP2.49
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol?
The IUPAC name of 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol (CID 175678969) is 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol.
What is the SMILES notation for 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol?
The canonical SMILES for 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol is CCC1=C2C(CC=C1)C(CCO)=CN2N=O.
What is the InChIKey of 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol?
The InChIKey is UXTBVOWQQXYHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-9-4-3-5-11-10(6-7-15)8-14(13-16)12(9)11/h3-4,8,11,15H,2,5-7H2,1H3.
What are the key properties of 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol?
2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol has a molecular weight of 220.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1-nitroso-3a,4-dihydroindol-3-yl)ethanol is sourced from PubChem (CID 175678969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).