1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite

C17H26NO5P — CID 170747084

IUPAC1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite
SMILESCN1CCC2CCC(OP(O)O)=CC21.COc1ccccc1OC
InChIInChI=1S/C9H16NO3P.C8H10O2/c1-10-5-4-7-2-3-8(6-9(7)10)13-14(11)12;1-9-7-5-3-4-6-8(7)10-2/h6-7,9,11-12H,2-5H2,1H3;3-6H,1-2H3
InChIKeyIBMOURFQFHVLEN-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.92
Rot. Bonds4

About 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite

1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite (PubChem CID 170747084) has the molecular formula C17H26NO5P and a molecular weight of 355.37 g/mol. Its IUPAC name is 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite.

Molecular Properties

Compound Name1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite
PubChem CID170747084
Molecular FormulaC17H26NO5P
Molecular Weight355.37 g/mol
Exact Mass355.15
IUPAC Name1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite
SMILESCN1CCC2CCC(OP(O)O)=CC21.COc1ccccc1OC
InChIInChI=1S/C9H16NO3P.C8H10O2/c1-10-5-4-7-2-3-8(6-9(7)10)13-14(11)12;1-9-7-5-3-4-6-8(7)10-2/h6-7,9,11-12H,2-5H2,1H3;3-6H,1-2H3
InChIKeyIBMOURFQFHVLEN-UHFFFAOYSA-N
XLogP2.92
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) N,N-dimethylcarbamate
CID 170747098
tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
CID 170747378
1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen
CID 170747254
1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one
CID 171567506
(7aS)-1-methyl-6-pyrrolidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;1,2-dimethoxybenzene;ethane
CID 171567539
1-hydroxy-4-(2-methoxyphenyl)piperidine
CID 154170969
1,2-dimethoxybenzene;(6R)-1-methyl-6-piperidin-1-yl-2,3,3a,4,5,6,7,7a-octahydroindole;molecular hydrogen
CID 171567392
methyl 1-methyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate
CID 102085932
(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate
CID 170747362
azane;1,2-dimethoxybenzene
CID 174437926
1,2-dimethoxybenzene;dihydrochloride
CID 19834650

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite?
The IUPAC name of 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite (CID 170747084) is 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite.
What is the SMILES notation for 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite?
The canonical SMILES for 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite is CN1CCC2CCC(OP(O)O)=CC21.COc1ccccc1OC.
What is the InChIKey of 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite?
The InChIKey is IBMOURFQFHVLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3P.C8H10O2/c1-10-5-4-7-2-3-8(6-9(7)10)13-14(11)12;1-9-7-5-3-4-6-8(7)10-2/h6-7,9,11-12H,2-5H2,1H3;3-6H,1-2H3.
What are the key properties of 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite?
1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite has a molecular weight of 355.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite is sourced from PubChem (CID 170747084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).