(6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile

C27H19Cl2N3O3 — CID 71503868

About (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile

(6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile (PubChem CID 71503868) has the molecular formula C27H19Cl2N3O3 and a molecular weight of 504.37 g/mol. Its IUPAC name is (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile.

Molecular Properties

• Compound Name: (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
• PubChem CID: 71503868
• Molecular Formula: C27H19Cl2N3O3
• Molecular Weight: 504.37 g/mol
• Exact Mass: 503.08
• IUPAC Name: (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile
• SMILES: CC1=C(c2ccc(Cl)cc2)C(C#N)=C(N)[C@]2([N+](=O)[O-])[C@H]1c1ccccc1O[C@H]2c1ccc(Cl)cc1
• InChI: InChI=1S/C27H19Cl2N3O3/c1-15-23(16-6-10-18(28)11-7-16)21(14-30)25(31)27(32(33)34)24(15)20-4-2-3-5-22(20)35-26(27)17-8-12-19(29)13-9-17/h2-13,24,26H,31H2,1H3/t24-,26+,27-/m1/s1
• InChIKey: LZVOMSFPEUDVJU-FXVJXKIMSA-N
• XLogP: 6.45
• TPSA: 102.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.37
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile?

The IUPAC name of (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile (CID 71503868) is (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile.

What is the SMILES notation for (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile?

The canonical SMILES for (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile is CC1=C(c2ccc(Cl)cc2)C(C#N)=C(N)[C@]2([N+](=O)[O-])[C@H]1c1ccccc1O[C@H]2c1ccc(Cl)cc1.

What is the InChIKey of (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile?

The InChIKey is LZVOMSFPEUDVJU-FXVJXKIMSA-N. The full InChI is InChI=1S/C27H19Cl2N3O3/c1-15-23(16-6-10-18(28)11-7-16)21(14-30)25(31)27(32(33)34)24(15)20-4-2-3-5-22(20)35-26(27)17-8-12-19(29)13-9-17/h2-13,24,26H,31H2,1H3/t24-,26+,27-/m1/s1.

What are the key properties of (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile?

(6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile has a molecular weight of 504.37 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,6aR,10aR)-7-amino-6,9-bis(4-chlorophenyl)-10-methyl-6a-nitro-6,10a-dihydrobenzo[c]chromene-8-carbonitrile is sourced from PubChem (CID 71503868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).