(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C19H15IN4 — CID 1377758

IUPAC(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(I)c2)[C@@H]2CCCC=C12
InChIInChI=1S/C19H15IN4/c20-13-5-3-4-12(8-13)17-15-7-2-1-6-14(15)16(9-21)18(24)19(17,10-22)11-23/h3-6,8,15,17H,1-2,7,24H2/t15-,17+/m1/s1
InChIKeyBLVNZRHDHYIYBM-WBVHZDCISA-N
MW426.26 g/mol
LogP3.88
Rot. Bonds1

About (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 1377758) has the molecular formula C19H15IN4 and a molecular weight of 426.26 g/mol. Its IUPAC name is (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID1377758
Molecular FormulaC19H15IN4
Molecular Weight426.26 g/mol
Exact Mass426.03
IUPAC Name(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(I)c2)[C@@H]2CCCC=C12
InChIInChI=1S/C19H15IN4/c20-13-5-3-4-12(8-13)17-15-7-2-1-6-14(15)16(9-21)18(24)19(17,10-22)11-23/h3-6,8,15,17H,1-2,7,24H2/t15-,17+/m1/s1
InChIKeyBLVNZRHDHYIYBM-WBVHZDCISA-N
XLogP3.88
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 1377758) is (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2cccc(I)c2)[C@@H]2CCCC=C12.
What is the InChIKey of (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is BLVNZRHDHYIYBM-WBVHZDCISA-N. The full InChI is InChI=1S/C19H15IN4/c20-13-5-3-4-12(8-13)17-15-7-2-1-6-14(15)16(9-21)18(24)19(17,10-22)11-23/h3-6,8,15,17H,1-2,7,24H2/t15-,17+/m1/s1.
What are the key properties of (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 426.26 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-2-amino-4-(3-iodophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 1377758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).