(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C19H15ClN4 — CID 11898431

IUPAC(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2cccc(Cl)c2)C1(C#N)C#N
InChIInChI=1S/C19H15ClN4/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/h3-6,8,15-17,24H,1-2,7H2/b24-18+/t15-,16-,17+/m1/s1
InChIKeySKKLLSZMGNVJLK-VMCMMXQBSA-N
MW334.81 g/mol
LogP4.36
Rot. Bonds1

About (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 11898431) has the molecular formula C19H15ClN4 and a molecular weight of 334.81 g/mol. Its IUPAC name is (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID11898431
Molecular FormulaC19H15ClN4
Molecular Weight334.81 g/mol
Exact Mass334.10
IUPAC Name(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2cccc(Cl)c2)C1(C#N)C#N
InChIInChI=1S/C19H15ClN4/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/h3-6,8,15-17,24H,1-2,7H2/b24-18+/t15-,16-,17+/m1/s1
InChIKeySKKLLSZMGNVJLK-VMCMMXQBSA-N
XLogP4.36
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 11898431) is (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2cccc(Cl)c2)C1(C#N)C#N.
What is the InChIKey of (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is SKKLLSZMGNVJLK-VMCMMXQBSA-N. The full InChI is InChI=1S/C19H15ClN4/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/h3-6,8,15-17,24H,1-2,7H2/b24-18+/t15-,16-,17+/m1/s1.
What are the key properties of (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 334.81 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11898431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).