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

C12H13ClN4O — CID 7357466

IUPAC(1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile
SMILESCCC1(CC)[C@@H]2N=C(Cl)C(C#N)[C@@]1(C#N)C(=O)N2
InChIInChI=1S/C12H13ClN4O/c1-3-11(4-2)9-16-8(13)7(5-14)12(11,6-15)10(18)17-9/h7,9H,3-4H2,1-2H3,(H,17,18)/t7?,9-,12+/m1/s1
InChIKeyBLYRPZDFPCFLIG-BWEXCOOYSA-N
MW264.72 g/mol
LogP1.55
Rot. Bonds2

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

(1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile (PubChem CID 7357466) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile.

Molecular Properties

Compound Name(1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile
PubChem CID7357466
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name(1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile
SMILESCCC1(CC)[C@@H]2N=C(Cl)C(C#N)[C@@]1(C#N)C(=O)N2
InChIInChI=1S/C12H13ClN4O/c1-3-11(4-2)9-16-8(13)7(5-14)12(11,6-15)10(18)17-9/h7,9H,3-4H2,1-2H3,(H,17,18)/t7?,9-,12+/m1/s1
InChIKeyBLYRPZDFPCFLIG-BWEXCOOYSA-N
XLogP1.55
TPSA89.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile?
The IUPAC name of (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile (CID 7357466) is (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile.
What is the SMILES notation for (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile?
The canonical SMILES for (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile is CCC1(CC)[C@@H]2N=C(Cl)C(C#N)[C@@]1(C#N)C(=O)N2.
What is the InChIKey of (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile?
The InChIKey is BLYRPZDFPCFLIG-BWEXCOOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-3-11(4-2)9-16-8(13)7(5-14)12(11,6-15)10(18)17-9/h7,9H,3-4H2,1-2H3,(H,17,18)/t7?,9-,12+/m1/s1.
What are the key properties of (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile?
(1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile has a molecular weight of 264.72 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-chloro-8,8-diethyl-6-oxo-2,7-diazabicyclo[3.2.1]oct-2-ene-4,5-dicarbonitrile is sourced from PubChem (CID 7357466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).