cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine

C47H74N2O3 — CID 172945629

IUPACcyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine
SMILESC.C.C.C1=CCC=C1.NC1CCC[C@H]2[C@H]3CC[C@H](C3)[C@@H]12.O/N=C1\CCC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.O=C1C=CCCC1.O=C1CCC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H15NO.C11H19N.C11H14O.C6H8O.C5H6.3CH4/c13-12-10-3-1-2-9-7-4-5-8(6-7)11(9)10;2*12-10-3-1-2-9-7-4-5-8(6-7)11(9)10;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;/h4-5,7-9,11,13H,1-3,6H2;7-11H,1-6,12H2;4-5,7-9,11H,1-3,6H2;2,4H,1,3,5H2;1-4H,5H2;3*1H4/b12-10+;;;;;;;/t7-,8+,9-,11+;7-,8+,9-,10?,11+;7-,8+,9-,11+;;;;;/m000...../s1
InChIKeyDAFYBILMSQEUPZ-IUNTVHGXSA-N
MW715.12 g/mol
LogP11.48
Rot. Bonds

About cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine

cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine (PubChem CID 172945629) has the molecular formula C47H74N2O3 and a molecular weight of 715.12 g/mol. Its IUPAC name is cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine.

Molecular Properties

Compound Namecyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine
PubChem CID172945629
Molecular FormulaC47H74N2O3
Molecular Weight715.12 g/mol
Exact Mass714.57
IUPAC Namecyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine
SMILESC.C.C.C1=CCC=C1.NC1CCC[C@H]2[C@H]3CC[C@H](C3)[C@@H]12.O/N=C1\CCC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.O=C1C=CCCC1.O=C1CCC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H15NO.C11H19N.C11H14O.C6H8O.C5H6.3CH4/c13-12-10-3-1-2-9-7-4-5-8(6-7)11(9)10;2*12-10-3-1-2-9-7-4-5-8(6-7)11(9)10;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;/h4-5,7-9,11,13H,1-3,6H2;7-11H,1-6,12H2;4-5,7-9,11H,1-3,6H2;2,4H,1,3,5H2;1-4H,5H2;3*1H4/b12-10+;;;;;;;/t7-,8+,9-,11+;7-,8+,9-,10?,11+;7-,8+,9-,11+;;;;;/m000...../s1
InChIKeyDAFYBILMSQEUPZ-IUNTVHGXSA-N
XLogP11.48
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.12
LogP ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine with MolForge

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Related Compounds

(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one
CID 122234156
(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one
CID 11217553
(8E)-bicyclo[12.1.0]pentadec-8-en-7-one
CID 87257523
cyclohex-2-en-1-one;dihydrochloride
CID 21391808
(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one
CID 15638504
(4aR,5Z,8aS)-5-hydroxyimino-2,3,4,4a,6,7,8,8a-octahydronaphthalen-1-one
CID 7188299
cyclopent-2-en-1-ol;cyclopent-2-en-1-one;methane
CID 159205926
(2R,3R,4S)-4-amino-2,3-dihydroxycycloheptan-1-one
CID 101424794
(1S,2R,6R,7S)-4-amino-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389288
(9E,21E)-cyclodocosa-9,21-diene-1,8-dione
CID 10193416
(2E)-cyclononadec-2-en-1-one
CID 171377738
(2E)-cyclooct-2-en-1-one
CID 12579018

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine?
The IUPAC name of cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine (CID 172945629) is cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine.
What is the SMILES notation for cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine?
The canonical SMILES for cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine is C.C.C.C1=CCC=C1.NC1CCC[C@H]2[C@H]3CC[C@H](C3)[C@@H]12.O/N=C1\CCC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.O=C1C=CCCC1.O=C1CCC[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine?
The InChIKey is DAFYBILMSQEUPZ-IUNTVHGXSA-N. The full InChI is InChI=1S/C11H15NO.C11H19N.C11H14O.C6H8O.C5H6.3CH4/c13-12-10-3-1-2-9-7-4-5-8(6-7)11(9)10;2*12-10-3-1-2-9-7-4-5-8(6-7)11(9)10;7-6-4-2-1-3-5-6;1-2-4-5-3-1;;;/h4-5,7-9,11,13H,1-3,6H2;7-11H,1-6,12H2;4-5,7-9,11H,1-3,6H2;2,4H,1,3,5H2;1-4H,5H2;3*1H4/b12-10+;;;;;;;/t7-,8+,9-,11+;7-,8+,9-,10?,11+;7-,8+,9-,11+;;;;;/m000...../s1.
What are the key properties of cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine?
cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine has a molecular weight of 715.12 g/mol, XLogP of 11.48, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-one;cyclopenta-1,3-diene;methane;(1R,2R,7S,8S)-tricyclo[6.2.1.02,7]undecan-3-amine;(1S,2R,7S,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one;(NE)-N-[(1S,2R,7S,8R)-3-tricyclo[6.2.1.02,7]undec-9-enylidene]hydroxylamine is sourced from PubChem (CID 172945629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).