(1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile

C19H16N4 — CID 12004500

IUPAC(1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile
SMILESN#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C19H16N4/c20-10-16-18(23)15-9-5-4-8-14(15)17(19(16,11-21)12-22)13-6-2-1-3-7-13/h1-3,6-7,9,14,17H,4-5,8,23H2/t14-,17+/m1/s1
InChIKeyPLHRKJLUDYEQLW-PBHICJAKSA-N
MW300.36 g/mol
LogP3.28
Rot. Bonds1

About (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile

(1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile (PubChem CID 12004500) has the molecular formula C19H16N4 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile.

Molecular Properties

Compound Name(1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile
PubChem CID12004500
Molecular FormulaC19H16N4
Molecular Weight300.36 g/mol
Exact Mass300.14
IUPAC Name(1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile
SMILESN#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C19H16N4/c20-10-16-18(23)15-9-5-4-8-14(15)17(19(16,11-21)12-22)13-6-2-1-3-7-13/h1-3,6-7,9,14,17H,4-5,8,23H2/t14-,17+/m1/s1
InChIKeyPLHRKJLUDYEQLW-PBHICJAKSA-N
XLogP3.28
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile?
The IUPAC name of (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile (CID 12004500) is (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile.
What is the SMILES notation for (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile?
The canonical SMILES for (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile is N#CC1=C(N)C2=CCCC[C@H]2[C@H](c2ccccc2)C1(C#N)C#N.
What is the InChIKey of (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile?
The InChIKey is PLHRKJLUDYEQLW-PBHICJAKSA-N. The full InChI is InChI=1S/C19H16N4/c20-10-16-18(23)15-9-5-4-8-14(15)17(19(16,11-21)12-22)13-6-2-1-3-7-13/h1-3,6-7,9,14,17H,4-5,8,23H2/t14-,17+/m1/s1.
What are the key properties of (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile?
(1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile has a molecular weight of 300.36 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aS)-4-amino-1-phenyl-6,7,8,8a-tetrahydro-1H-naphthalene-2,2,3-tricarbonitrile is sourced from PubChem (CID 12004500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).