(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

C19H14Cl2N4O — CID 51663119

IUPAC(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2CCCC=C12
InChIInChI=1S/C19H14Cl2N4O/c20-10-5-13(17(26)15(21)6-10)16-12-4-2-1-3-11(12)14(7-22)18(25)19(16,8-23)9-24/h3,5-6,12,16,26H,1-2,4,25H2/t12-,16-/m0/s1
InChIKeyQYBDWRGNKJKQKH-LRDDRELGSA-N
MW385.25 g/mol
LogP4.29
Rot. Bonds1

About (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile

(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 51663119) has the molecular formula C19H14Cl2N4O and a molecular weight of 385.25 g/mol. Its IUPAC name is (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID51663119
Molecular FormulaC19H14Cl2N4O
Molecular Weight385.25 g/mol
Exact Mass384.05
IUPAC Name(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2CCCC=C12
InChIInChI=1S/C19H14Cl2N4O/c20-10-5-13(17(26)15(21)6-10)16-12-4-2-1-3-11(12)14(7-22)18(25)19(16,8-23)9-24/h3,5-6,12,16,26H,1-2,4,25H2/t12-,16-/m0/s1
InChIKeyQYBDWRGNKJKQKH-LRDDRELGSA-N
XLogP4.29
TPSA117.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 51663119) is (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@H](c2cc(Cl)cc(Cl)c2O)[C@H]2CCCC=C12.
What is the InChIKey of (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is QYBDWRGNKJKQKH-LRDDRELGSA-N. The full InChI is InChI=1S/C19H14Cl2N4O/c20-10-5-13(17(26)15(21)6-10)16-12-4-2-1-3-11(12)14(7-22)18(25)19(16,8-23)9-24/h3,5-6,12,16,26H,1-2,4,25H2/t12-,16-/m0/s1.
What are the key properties of (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
(4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 385.25 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR)-2-amino-4-(3,5-dichloro-2-hydroxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 51663119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).