(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine

C23H20N2O2 — CID 1103160

IUPAC(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine
SMILESO=[N+]([O-])c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CCCC3)cc1
InChIInChI=1S/C23H20N2O2/c26-25(27)17-12-9-16(10-13-17)23-20-8-4-3-7-19(20)22-18-6-2-1-5-15(18)11-14-21(22)24-23/h1-2,5-6,9-14,23-24H,3-4,7-8H2/t23-/m1/s1
InChIKeyGQYZDZISPRONPR-HSZRJFAPSA-N
MW356.43 g/mol
LogP6.24
Rot. Bonds2

About (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine

(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine (PubChem CID 1103160) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine.

Molecular Properties

Compound Name(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine
PubChem CID1103160
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine
SMILESO=[N+]([O-])c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CCCC3)cc1
InChIInChI=1S/C23H20N2O2/c26-25(27)17-12-9-16(10-13-17)23-20-8-4-3-7-19(20)22-18-6-2-1-5-15(18)11-14-21(22)24-23/h1-2,5-6,9-14,23-24H,3-4,7-8H2/t23-/m1/s1
InChIKeyGQYZDZISPRONPR-HSZRJFAPSA-N
XLogP6.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine?
The IUPAC name of (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine (CID 1103160) is (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine.
What is the SMILES notation for (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine?
The canonical SMILES for (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine is O=[N+]([O-])c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CCCC3)cc1.
What is the InChIKey of (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine?
The InChIKey is GQYZDZISPRONPR-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H20N2O2/c26-25(27)17-12-9-16(10-13-17)23-20-8-4-3-7-19(20)22-18-6-2-1-5-15(18)11-14-21(22)24-23/h1-2,5-6,9-14,23-24H,3-4,7-8H2/t23-/m1/s1.
What are the key properties of (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine?
(5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine has a molecular weight of 356.43 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-nitrophenyl)-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridine is sourced from PubChem (CID 1103160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).