(1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one

C20H19NO3 — CID 132566313

IUPAC(1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one
SMILESC[C@]1(CC[N+](=O)[O-])C(=O)C(Cc2ccccc2)=Cc2ccccc21
InChIInChI=1S/C20H19NO3/c1-20(11-12-21(23)24)18-10-6-5-9-16(18)14-17(19(20)22)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3/t20-/m1/s1
InChIKeyCGNDRSFKUPLYDD-HXUWFJFHSA-N
MW321.38 g/mol
LogP3.82
Rot. Bonds5

About (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one

(1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one (PubChem CID 132566313) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one.

Molecular Properties

Compound Name(1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one
PubChem CID132566313
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one
SMILESC[C@]1(CC[N+](=O)[O-])C(=O)C(Cc2ccccc2)=Cc2ccccc21
InChIInChI=1S/C20H19NO3/c1-20(11-12-21(23)24)18-10-6-5-9-16(18)14-17(19(20)22)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3/t20-/m1/s1
InChIKeyCGNDRSFKUPLYDD-HXUWFJFHSA-N
XLogP3.82
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
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 (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one?
The IUPAC name of (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one (CID 132566313) is (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one.
What is the SMILES notation for (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one?
The canonical SMILES for (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one is C[C@]1(CC[N+](=O)[O-])C(=O)C(Cc2ccccc2)=Cc2ccccc21.
What is the InChIKey of (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one?
The InChIKey is CGNDRSFKUPLYDD-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(11-12-21(23)24)18-10-6-5-9-16(18)14-17(19(20)22)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3/t20-/m1/s1.
What are the key properties of (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one?
(1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one has a molecular weight of 321.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-benzyl-1-methyl-1-(2-nitroethyl)naphthalen-2-one is sourced from PubChem (CID 132566313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).