6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline

C17H17N3O4 — CID 134851674

IUPAC6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline
SMILESO=[N+]([O-])C[C@H](c1ccc2c(c1)CCCN2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c21-19(22)11-15(14-5-1-2-6-17(14)20(23)24)12-7-8-16-13(10-12)4-3-9-18-16/h1-2,5-8,10,15,18H,3-4,9,11H2/t15-/m1/s1
InChIKeyGMIFVMNYNSHJRI-OAHLLOKOSA-N
MW327.34 g/mol
LogP3.36
Rot. Bonds5

About 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline

6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 134851674) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline
PubChem CID134851674
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline
SMILESO=[N+]([O-])C[C@H](c1ccc2c(c1)CCCN2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O4/c21-19(22)11-15(14-5-1-2-6-17(14)20(23)24)12-7-8-16-13(10-12)4-3-9-18-16/h1-2,5-8,10,15,18H,3-4,9,11H2/t15-/m1/s1
InChIKeyGMIFVMNYNSHJRI-OAHLLOKOSA-N
XLogP3.36
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline (CID 134851674) is 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline is O=[N+]([O-])C[C@H](c1ccc2c(c1)CCCN2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is GMIFVMNYNSHJRI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-19(22)11-15(14-5-1-2-6-17(14)20(23)24)12-7-8-16-13(10-12)4-3-9-18-16/h1-2,5-8,10,15,18H,3-4,9,11H2/t15-/m1/s1.
What are the key properties of 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline?
6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 327.34 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 134851674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).