2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

C9H11NO2 — CID 130030337

IUPAC2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILES[H]N=C1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C9H11NO2/c10-7-8(11)5-3-1-2-4-6(5)9(7)12/h5-6,10H,1-4H2
InChIKeyRGNHKCMKEJOOLZ-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.96
Rot. Bonds

About 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 130030337) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

Molecular Properties

Compound Name2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
PubChem CID130030337
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
SMILES[H]N=C1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C9H11NO2/c10-7-8(11)5-3-1-2-4-6(5)9(7)12/h5-6,10H,1-4H2
InChIKeyRGNHKCMKEJOOLZ-UHFFFAOYSA-N
XLogP0.96
TPSA57.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 57353248
(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one
CID 132503865
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(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
deuterio-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)boranuide;ethane
CID 123357960
(1R,13R)-bicyclo[11.2.0]pentadecan-14-one
CID 24895078
3-(2-oxocyclohexyl)cyclohexane-1,2-dione
CID 11041975
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 604181
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
CID 154595410
(1R,6S)-7-[(1S,6S)-7-bicyclo[4.1.0]heptanylidene]bicyclo[4.1.0]heptane
CID 98158448

Frequently Asked Questions

What is the IUPAC name of 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The IUPAC name of 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 130030337) is 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.
What is the SMILES notation for 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The canonical SMILES for 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is [H]N=C1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
The InChIKey is RGNHKCMKEJOOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-7-8(11)5-3-1-2-4-6(5)9(7)12/h5-6,10H,1-4H2.
What are the key properties of 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?
2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 165.19 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 130030337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).