6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene

C19H21NO2 — CID 21064777

IUPAC6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCc1cc2c(cc1C)C(Cc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C19H21NO2/c1-13-10-16-4-3-5-17(19(16)11-14(13)2)12-15-6-8-18(9-7-15)20(21)22/h6-11,17H,3-5,12H2,1-2H3
InChIKeyWIRULJYLFBKNFH-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.87
Rot. Bonds3

About 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene

6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 21064777) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID21064777
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCc1cc2c(cc1C)C(Cc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C19H21NO2/c1-13-10-16-4-3-5-17(19(16)11-14(13)2)12-15-6-8-18(9-7-15)20(21)22/h6-11,17H,3-5,12H2,1-2H3
InChIKeyWIRULJYLFBKNFH-UHFFFAOYSA-N
XLogP4.87
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene (CID 21064777) is 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene is Cc1cc2c(cc1C)C(Cc1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is WIRULJYLFBKNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-13-10-16-4-3-5-17(19(16)11-14(13)2)12-15-6-8-18(9-7-15)20(21)22/h6-11,17H,3-5,12H2,1-2H3.
What are the key properties of 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 295.38 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-1-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 21064777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).