(1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile

C11H11IN4O — CID 51616225

IUPAC(1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile
SMILESCC1(C)[C@]2(C)NC(=O)[C@@]1(C#N)C(C#N)=C(I)N2
InChIInChI=1S/C11H11IN4O/c1-9(2)10(3)15-7(12)6(4-13)11(9,5-14)8(17)16-10/h15H,1-3H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyCVZCGHPLDNFUIJ-WDEREUQCSA-N
MW342.14 g/mol
LogP1.14
Rot. Bonds

About (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile

(1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile (PubChem CID 51616225) has the molecular formula C11H11IN4O and a molecular weight of 342.14 g/mol. Its IUPAC name is (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile.

Molecular Properties

Compound Name(1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile
PubChem CID51616225
Molecular FormulaC11H11IN4O
Molecular Weight342.14 g/mol
Exact Mass342.00
IUPAC Name(1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile
SMILESCC1(C)[C@]2(C)NC(=O)[C@@]1(C#N)C(C#N)=C(I)N2
InChIInChI=1S/C11H11IN4O/c1-9(2)10(3)15-7(12)6(4-13)11(9,5-14)8(17)16-10/h15H,1-3H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyCVZCGHPLDNFUIJ-WDEREUQCSA-N
XLogP1.14
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile?
The IUPAC name of (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile (CID 51616225) is (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile.
What is the SMILES notation for (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile?
The canonical SMILES for (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile is CC1(C)[C@]2(C)NC(=O)[C@@]1(C#N)C(C#N)=C(I)N2.
What is the InChIKey of (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile?
The InChIKey is CVZCGHPLDNFUIJ-WDEREUQCSA-N. The full InChI is InChI=1S/C11H11IN4O/c1-9(2)10(3)15-7(12)6(4-13)11(9,5-14)8(17)16-10/h15H,1-3H3,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile?
(1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile has a molecular weight of 342.14 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-iodo-1,8,8-trimethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-3-ene-4,5-dicarbonitrile is sourced from PubChem (CID 51616225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).