2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole

C9H17BO — CID 140592134

IUPAC2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole
SMILESCOB1CC2CCCCC2C1
InChIInChI=1S/C9H17BO/c1-11-10-6-8-4-2-3-5-9(8)7-10/h8-9H,2-7H2,1H3
InChIKeyNLRVUBZGAHZZGN-UHFFFAOYSA-N
MW152.05 g/mol
LogP2.44
Rot. Bonds1

About 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole

2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole (PubChem CID 140592134) has the molecular formula C9H17BO and a molecular weight of 152.05 g/mol. Its IUPAC name is 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole.

Molecular Properties

Compound Name2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole
PubChem CID140592134
Molecular FormulaC9H17BO
Molecular Weight152.05 g/mol
Exact Mass152.14
IUPAC Name2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole
SMILESCOB1CC2CCCCC2C1
InChIInChI=1S/C9H17BO/c1-11-10-6-8-4-2-3-5-9(8)7-10/h8-9H,2-7H2,1H3
InChIKeyNLRVUBZGAHZZGN-UHFFFAOYSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.05
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-4-(1-methoxyborolan-3-yl)borinane
CID 145409927
(8aR)-2-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 138598662
1-methoxyborolan-3-amine
CID 145409930
methoxycyclooctane
CID 551195
methoxycyclopentane;dihydrate
CID 159895201
azane;methoxycyclopentane
CID 70270429
1-methoxy-3-(3-methoxycyclohexyl)cyclohexane
CID 140718848
1,8-dimethoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 175940017
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclopentylcyclopentane;phosphane
CID 174792657
cyclohexylcycloheptane
CID 524589
cyclononylcycloicosane
CID 123187062

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole?
The IUPAC name of 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole (CID 140592134) is 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole.
What is the SMILES notation for 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole?
The canonical SMILES for 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole is COB1CC2CCCCC2C1.
What is the InChIKey of 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole?
The InChIKey is NLRVUBZGAHZZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO/c1-11-10-6-8-4-2-3-5-9(8)7-10/h8-9H,2-7H2,1H3.
What are the key properties of 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole?
2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole has a molecular weight of 152.05 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3,3a,4,5,6,7,7a-octahydrobenzo[c]borole is sourced from PubChem (CID 140592134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).