deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane

C11H18BO2- — CID 123357960

IUPACdeuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane
SMILESCC.[2H][BH-]=C1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C9H12BO2.C2H6/c10-7-8(11)5-3-1-2-4-6(5)9(7)12;1-2/h5-6H,1-4,10H2;1-2H3/q-1;/i10D;
InChIKeyBFZIWARZDOKNPP-GIZWGYPNSA-N
MW194.08 g/mol
LogP0.78
Rot. Bonds

About deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane

deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane (PubChem CID 123357960) has the molecular formula C11H18BO2- and a molecular weight of 194.08 g/mol. Its IUPAC name is deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane.

Molecular Properties

Compound Namedeuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane
PubChem CID123357960
Molecular FormulaC11H18BO2-
Molecular Weight194.08 g/mol
Exact Mass194.15
IUPAC Namedeuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane
SMILESCC.[2H][BH-]=C1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C9H12BO2.C2H6/c10-7-8(11)5-3-1-2-4-6(5)9(7)12;1-2/h5-6H,1-4,10H2;1-2H3/q-1;/i10D;
InChIKeyBFZIWARZDOKNPP-GIZWGYPNSA-N
XLogP0.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.08
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane with MolForge

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Related Compounds

1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
CID 57353248
2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
CID 130030337
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
3-(2-oxocyclohexyl)cyclohexane-1,2-dione
CID 11041975
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(4aS,8aS)-2,3-dimethyl-4a,5,6,7,8,8a-hexahydrophthalazine-1,4-dione
CID 131855842
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(7aR)-1,2,3,3a,4,5,6,7a-octahydrocyclopenta[a]pentalen-7-one
CID 70232896
2-cycloheptyl-7-methylcycloheptan-1-one
CID 154083547
3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 141126152
(1R,13R)-bicyclo[11.2.0]pentadecan-14-one
CID 24895078

Frequently Asked Questions

What is the IUPAC name of deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane?
The IUPAC name of deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane (CID 123357960) is deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane.
What is the SMILES notation for deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane?
The canonical SMILES for deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane is CC.[2H][BH-]=C1C(=O)C2CCCCC2C1=O.
What is the InChIKey of deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane?
The InChIKey is BFZIWARZDOKNPP-GIZWGYPNSA-N. The full InChI is InChI=1S/C9H12BO2.C2H6/c10-7-8(11)5-3-1-2-4-6(5)9(7)12;1-2/h5-6H,1-4,10H2;1-2H3/q-1;/i10D;.
What are the key properties of deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane?
deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane has a molecular weight of 194.08 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane is sourced from PubChem (CID 123357960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).