(1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile

C14H10N4 — CID 139090210

IUPAC(1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile
SMILESCC(C)=C1[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C14H10N4/c1-9(2)12-10-3-4-11(12)14(7-17,8-18)13(10,5-15)6-16/h3-4,10-11H,1-2H3/t10-,11+
InChIKeyFXHGIICGVQDGJH-PHIMTYICSA-N
MW234.26 g/mol
LogP2.21
Rot. Bonds

About (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile

(1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile (PubChem CID 139090210) has the molecular formula C14H10N4 and a molecular weight of 234.26 g/mol. Its IUPAC name is (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile.

Molecular Properties

Compound Name(1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile
PubChem CID139090210
Molecular FormulaC14H10N4
Molecular Weight234.26 g/mol
Exact Mass234.09
IUPAC Name(1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile
SMILESCC(C)=C1[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N
InChIInChI=1S/C14H10N4/c1-9(2)12-10-3-4-11(12)14(7-17,8-18)13(10,5-15)6-16/h3-4,10-11H,1-2H3/t10-,11+
InChIKeyFXHGIICGVQDGJH-PHIMTYICSA-N
XLogP2.21
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile?
The IUPAC name of (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile (CID 139090210) is (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile.
What is the SMILES notation for (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile?
The canonical SMILES for (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile is CC(C)=C1[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N.
What is the InChIKey of (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile?
The InChIKey is FXHGIICGVQDGJH-PHIMTYICSA-N. The full InChI is InChI=1S/C14H10N4/c1-9(2)12-10-3-4-11(12)14(7-17,8-18)13(10,5-15)6-16/h3-4,10-11H,1-2H3/t10-,11+.
What are the key properties of (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile?
(1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile has a molecular weight of 234.26 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-propan-2-ylidenebicyclo[2.2.1]hept-5-ene-2,2,3,3-tetracarbonitrile is sourced from PubChem (CID 139090210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).