1-nitrobicyclo[6.3.1]dodecane-9,12-dione

C12H17NO4 — CID 15358789

IUPAC1-nitrobicyclo[6.3.1]dodecane-9,12-dione
SMILESO=C1CCC2([N+](=O)[O-])CCCCCCC1C2=O
InChIInChI=1S/C12H17NO4/c14-10-6-8-12(13(16)17)7-4-2-1-3-5-9(10)11(12)15/h9H,1-8H2
InChIKeyOLRAWTYFBPNDKR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.90
Rot. Bonds1

About 1-nitrobicyclo[6.3.1]dodecane-9,12-dione

1-nitrobicyclo[6.3.1]dodecane-9,12-dione (PubChem CID 15358789) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-nitrobicyclo[6.3.1]dodecane-9,12-dione.

Molecular Properties

Compound Name1-nitrobicyclo[6.3.1]dodecane-9,12-dione
PubChem CID15358789
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-nitrobicyclo[6.3.1]dodecane-9,12-dione
SMILESO=C1CCC2([N+](=O)[O-])CCCCCCC1C2=O
InChIInChI=1S/C12H17NO4/c14-10-6-8-12(13(16)17)7-4-2-1-3-5-9(10)11(12)15/h9H,1-8H2
InChIKeyOLRAWTYFBPNDKR-UHFFFAOYSA-N
XLogP1.90
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,9S)-5,9-dinitrotricyclo[7.4.1.02,7]tetradeca-2(7),3,5-trien-14-one
CID 53360399
(1R,4R,5R)-4-hydroxy-1-nitrobicyclo[3.3.1]nonan-9-one
CID 53392220
(1R,6R,7S,8R)-7-hydroxy-8-methyl-1-nitrobicyclo[4.3.1]decan-10-one
CID 53392224
4a-hydroxy-4-nitro-2,3,4,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrobenzo[12]annulen-1-one
CID 544211
(1R,9S,10S,12S)-10-hydroxy-12-methyl-1-nitrobicyclo[7.3.1]tridecan-13-one
CID 53392305
lithium 2-nitrocyclopentan-1-one
CID 23712210
(3S,4aS,8aS)-3-ethoxy-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10514253
magnesium 2-nitrocyclohexan-1-one
CID 21425109
(3R,4S,4aR,8aS)-4-(methoxymethyl)-3-methyl-4a-nitro-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 10777399
[1-[(1S)-2-oxocyclohexyl]cyclohexyl]azanium
CID 6945981
2-(1-aminocyclohexyl)cyclohexan-1-one
CID 2771860
1-nitrocyclohexane-1-carbonitrile
CID 15576626

Frequently Asked Questions

What is the IUPAC name of 1-nitrobicyclo[6.3.1]dodecane-9,12-dione?
The IUPAC name of 1-nitrobicyclo[6.3.1]dodecane-9,12-dione (CID 15358789) is 1-nitrobicyclo[6.3.1]dodecane-9,12-dione.
What is the SMILES notation for 1-nitrobicyclo[6.3.1]dodecane-9,12-dione?
The canonical SMILES for 1-nitrobicyclo[6.3.1]dodecane-9,12-dione is O=C1CCC2([N+](=O)[O-])CCCCCCC1C2=O.
What is the InChIKey of 1-nitrobicyclo[6.3.1]dodecane-9,12-dione?
The InChIKey is OLRAWTYFBPNDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10-6-8-12(13(16)17)7-4-2-1-3-5-9(10)11(12)15/h9H,1-8H2.
What are the key properties of 1-nitrobicyclo[6.3.1]dodecane-9,12-dione?
1-nitrobicyclo[6.3.1]dodecane-9,12-dione has a molecular weight of 239.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrobicyclo[6.3.1]dodecane-9,12-dione is sourced from PubChem (CID 15358789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).