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

C19H14Cl2N4 — CID 2839218

IUPAC2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)c(Cl)c2)C2CCCC=C12
InChIInChI=1S/C19H14Cl2N4/c20-15-6-5-11(7-16(15)21)17-13-4-2-1-3-12(13)14(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2
InChIKeyRPJCHGSFHZNJLG-UHFFFAOYSA-N
MW369.26 g/mol
LogP4.59
Rot. Bonds1

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

2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (PubChem CID 2839218) has the molecular formula C19H14Cl2N4 and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
PubChem CID2839218
Molecular FormulaC19H14Cl2N4
Molecular Weight369.26 g/mol
Exact Mass368.06
IUPAC Name2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)c(Cl)c2)C2CCCC=C12
InChIInChI=1S/C19H14Cl2N4/c20-15-6-5-11(7-16(15)21)17-13-4-2-1-3-12(13)14(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2
InChIKeyRPJCHGSFHZNJLG-UHFFFAOYSA-N
XLogP4.59
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile (CID 2839218) is 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccc(Cl)c(Cl)c2)C2CCCC=C12.
What is the InChIKey of 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
The InChIKey is RPJCHGSFHZNJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4/c20-15-6-5-11(7-16(15)21)17-13-4-2-1-3-12(13)14(8-22)18(25)19(17,9-23)10-24/h3,5-7,13,17H,1-2,4,25H2.
What are the key properties of 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile?
2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile has a molecular weight of 369.26 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dichlorophenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 2839218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).