(3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile

C16H8N4O — CID 901648

IUPAC(3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile
SMILESN#CC1(C#N)OC(C#N)(C#N)[C@H]2c3ccccc3C=C[C@H]21
InChIInChI=1S/C16H8N4O/c17-7-15(8-18)13-6-5-11-3-1-2-4-12(11)14(13)16(9-19,10-20)21-15/h1-6,13-14H/t13-,14+/m1/s1
InChIKeyMRKQQVZWVDKYMR-KGLIPLIRSA-N
MW272.27 g/mol
LogP2.02
Rot. Bonds

About (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile

(3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile (PubChem CID 901648) has the molecular formula C16H8N4O and a molecular weight of 272.27 g/mol. Its IUPAC name is (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile.

Molecular Properties

Compound Name(3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile
PubChem CID901648
Molecular FormulaC16H8N4O
Molecular Weight272.27 g/mol
Exact Mass272.07
IUPAC Name(3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile
SMILESN#CC1(C#N)OC(C#N)(C#N)[C@H]2c3ccccc3C=C[C@H]21
InChIInChI=1S/C16H8N4O/c17-7-15(8-18)13-6-5-11-3-1-2-4-12(11)14(13)16(9-19,10-20)21-15/h1-6,13-14H/t13-,14+/m1/s1
InChIKeyMRKQQVZWVDKYMR-KGLIPLIRSA-N
XLogP2.02
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile with MolForge

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Related Compounds

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5-oxapentacyclo[7.7.1.02,8.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaene-4,4,6,6-tetracarbonitrile
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CID 71372798
hydron;1H-inden-1-ol
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CID 10809432
CID 10809432
CID 119077465
CID 119077465
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CID 18688182

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile?
The IUPAC name of (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile (CID 901648) is (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile.
What is the SMILES notation for (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile?
The canonical SMILES for (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile is N#CC1(C#N)OC(C#N)(C#N)[C@H]2c3ccccc3C=C[C@H]21.
What is the InChIKey of (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile?
The InChIKey is MRKQQVZWVDKYMR-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H8N4O/c17-7-15(8-18)13-6-5-11-3-1-2-4-12(11)14(13)16(9-19,10-20)21-15/h1-6,13-14H/t13-,14+/m1/s1.
What are the key properties of (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile?
(3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-3a,9b-dihydrobenzo[e][2]benzofuran-1,1,3,3-tetracarbonitrile is sourced from PubChem (CID 901648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).