(1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile

C14H14N4O2 — CID 101107534

IUPAC(1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile
SMILESN#CC1(C#N)[C@H]2CCCC[C@@H]2[C@@]2(O)C[C@]1(C#N)C(=O)N2
InChIInChI=1S/C14H14N4O2/c15-6-12-5-14(20,18-11(12)19)10-4-2-1-3-9(10)13(12,7-16)8-17/h9-10,20H,1-5H2,(H,18,19)/t9-,10-,12-,14-/m0/s1
InChIKeySIQXNDZRPVEWMS-WRZDFSGXSA-N
MW270.29 g/mol
LogP0.56
Rot. Bonds

About (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile

(1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile (PubChem CID 101107534) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile.

Molecular Properties

Compound Name(1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile
PubChem CID101107534
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name(1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile
SMILESN#CC1(C#N)[C@H]2CCCC[C@@H]2[C@@]2(O)C[C@]1(C#N)C(=O)N2
InChIInChI=1S/C14H14N4O2/c15-6-12-5-14(20,18-11(12)19)10-4-2-1-3-9(10)13(12,7-16)8-17/h9-10,20H,1-5H2,(H,18,19)/t9-,10-,12-,14-/m0/s1
InChIKeySIQXNDZRPVEWMS-WRZDFSGXSA-N
XLogP0.56
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile?
The IUPAC name of (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile (CID 101107534) is (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile.
What is the SMILES notation for (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile?
The canonical SMILES for (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile is N#CC1(C#N)[C@H]2CCCC[C@@H]2[C@@]2(O)C[C@]1(C#N)C(=O)N2.
What is the InChIKey of (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile?
The InChIKey is SIQXNDZRPVEWMS-WRZDFSGXSA-N. The full InChI is InChI=1S/C14H14N4O2/c15-6-12-5-14(20,18-11(12)19)10-4-2-1-3-9(10)13(12,7-16)8-17/h9-10,20H,1-5H2,(H,18,19)/t9-,10-,12-,14-/m0/s1.
What are the key properties of (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile?
(1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile has a molecular weight of 270.29 g/mol, XLogP of 0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile is sourced from PubChem (CID 101107534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).