(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile

C17H16N4O — CID 98044613

IUPAC(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
SMILESCC(C)(C)O[C@@H]1C2[C@@H]3[C@H]2[C@@H]2C1[C@@H]3C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C17H16N4O/c1-15(2,3)22-14-10-8-9(10)13-11(14)12(8)16(4-18,5-19)17(13,6-20)7-21/h8-14H,1-3H3/t8-,9+,10?,11?,12-,13-,14-/m1/s1
InChIKeyMJRZJIQDVUXQOS-NDFAENSLSA-N
MW292.34 g/mol
LogP1.99
Rot. Bonds1

About (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile

(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile (PubChem CID 98044613) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile.

Molecular Properties

Compound Name(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
PubChem CID98044613
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile
SMILESCC(C)(C)O[C@@H]1C2[C@@H]3[C@H]2[C@@H]2C1[C@@H]3C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C17H16N4O/c1-15(2,3)22-14-10-8-9(10)13-11(14)12(8)16(4-18,5-19)17(13,6-20)7-21/h8-14H,1-3H3/t8-,9+,10?,11?,12-,13-,14-/m1/s1
InChIKeyMJRZJIQDVUXQOS-NDFAENSLSA-N
XLogP1.99
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

Analyze (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile?
The IUPAC name of (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile (CID 98044613) is (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile.
What is the SMILES notation for (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile?
The canonical SMILES for (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile is CC(C)(C)O[C@@H]1C2[C@@H]3[C@H]2[C@@H]2C1[C@@H]3C(C#N)(C#N)C2(C#N)C#N.
What is the InChIKey of (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile?
The InChIKey is MJRZJIQDVUXQOS-NDFAENSLSA-N. The full InChI is InChI=1S/C17H16N4O/c1-15(2,3)22-14-10-8-9(10)13-11(14)12(8)16(4-18,5-19)17(13,6-20)7-21/h8-14H,1-3H3/t8-,9+,10?,11?,12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile?
(1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile has a molecular weight of 292.34 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5R,7R)-5-[(2-methylpropan-2-yl)oxy]tetracyclo[4.3.0.02,4.03,7]nonane-8,8,9,9-tetracarbonitrile is sourced from PubChem (CID 98044613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).