(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one

C20H19NO3 — CID 16796987

IUPAC(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCC(C)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19NO3/c1-13(2)17-10-7-14(12-19(17)21(23)24)11-16-9-8-15-5-3-4-6-18(15)20(16)22/h3-7,10-13H,8-9H2,1-2H3/b16-11+
InChIKeyXLXCJKNOKZRNLU-LFIBNONCSA-N
MW321.38 g/mol
LogP4.93
Rot. Bonds3

About (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 16796987) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID16796987
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCC(C)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H19NO3/c1-13(2)17-10-7-14(12-19(17)21(23)24)11-16-9-8-15-5-3-4-6-18(15)20(16)22/h3-7,10-13H,8-9H2,1-2H3/b16-11+
InChIKeyXLXCJKNOKZRNLU-LFIBNONCSA-N
XLogP4.93
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 16796987) is (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one is CC(C)c1ccc(/C=C2\CCc3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is XLXCJKNOKZRNLU-LFIBNONCSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13(2)17-10-7-14(12-19(17)21(23)24)11-16-9-8-15-5-3-4-6-18(15)20(16)22/h3-7,10-13H,8-9H2,1-2H3/b16-11+.
What are the key properties of (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 321.38 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 16796987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).