(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione

C9H10N2O2 — CID 15150627

IUPAC(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
SMILESO=C1NC(=O)[C@@H]2[C@H](N1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C9H10N2O2/c12-8-6-4-1-2-5(3-4)7(6)10-9(13)11-8/h1-2,4-7H,3H2,(H2,10,11,12,13)/t4-,5+,6-,7+/m0/s1
InChIKeyVFTHLBXCQBKWFM-BNHYGAARSA-N
MW178.19 g/mol
LogP0.02
Rot. Bonds

About (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione

(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione (PubChem CID 15150627) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione.

Molecular Properties

Compound Name(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
PubChem CID15150627
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione
SMILESO=C1NC(=O)[C@@H]2[C@H](N1)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C9H10N2O2/c12-8-6-4-1-2-5(3-4)7(6)10-9(13)11-8/h1-2,4-7H,3H2,(H2,10,11,12,13)/t4-,5+,6-,7+/m0/s1
InChIKeyVFTHLBXCQBKWFM-BNHYGAARSA-N
XLogP0.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione with MolForge

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Related Compounds

(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
CID 161392599
(1R,2S,5S,6R)-3-azatricyclo[4.4.1.02,5]undeca-7,9-dien-4-one
CID 100895297
3,5,9,11-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,10,12-tetrone
CID 101425559
4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;hexan-1-amine
CID 174944396
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid
CID 175177023
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1S,2R,7S,8R)-3-azatricyclo[6.2.1.02,7]undec-9-en-4-one
CID 122205081
(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one
CID 98404907
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2R,3R,7R,8R,9R,10R,14R)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadecane-4,6,11,13-tetrone
CID 98550731

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione?
The IUPAC name of (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione (CID 15150627) is (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione.
What is the SMILES notation for (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione?
The canonical SMILES for (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione is O=C1NC(=O)[C@@H]2[C@H](N1)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione?
The InChIKey is VFTHLBXCQBKWFM-BNHYGAARSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-8-6-4-1-2-5(3-4)7(6)10-9(13)11-8/h1-2,4-7H,3H2,(H2,10,11,12,13)/t4-,5+,6-,7+/m0/s1.
What are the key properties of (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione?
(1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione has a molecular weight of 178.19 g/mol, XLogP of 0.02, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7S,8R)-3,5-diazatricyclo[6.2.1.02,7]undec-9-ene-4,6-dione is sourced from PubChem (CID 15150627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).