(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile

C22H14N4O4 — CID 12033273

IUPAC(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H14N4O4/c23-7-14-19(12-1-3-15-17(5-12)29-10-27-15)20(22(8-24,9-25)21(14)26)13-2-4-16-18(6-13)30-11-28-16/h1-6,19-20H,10-11,26H2/t19-,20+/m1/s1
InChIKeyYEAHYJGZXIJYIS-UXHICEINSA-N
MW398.38 g/mol
LogP2.79
Rot. Bonds2

About (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile

(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile (PubChem CID 12033273) has the molecular formula C22H14N4O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
PubChem CID12033273
Molecular FormulaC22H14N4O4
Molecular Weight398.38 g/mol
Exact Mass398.10
IUPAC Name(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C22H14N4O4/c23-7-14-19(12-1-3-15-17(5-12)29-10-27-15)20(22(8-24,9-25)21(14)26)13-2-4-16-18(6-13)30-11-28-16/h1-6,19-20H,10-11,26H2/t19-,20+/m1/s1
InChIKeyYEAHYJGZXIJYIS-UXHICEINSA-N
XLogP2.79
TPSA134.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile?
The IUPAC name of (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile (CID 12033273) is (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile?
The canonical SMILES for (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile?
The InChIKey is YEAHYJGZXIJYIS-UXHICEINSA-N. The full InChI is InChI=1S/C22H14N4O4/c23-7-14-19(12-1-3-15-17(5-12)29-10-27-15)20(22(8-24,9-25)21(14)26)13-2-4-16-18(6-13)30-11-28-16/h1-6,19-20H,10-11,26H2/t19-,20+/m1/s1.
What are the key properties of (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile?
(4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile has a molecular weight of 398.38 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-amino-4,5-bis(1,3-benzodioxol-5-yl)cyclopent-2-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 12033273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).