2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C19H17NO5 — CID 4815870

IUPAC2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(C=C2CCc3ccccc3C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17NO5/c1-24-17-10-14(16(20(22)23)11-18(17)25-2)9-13-8-7-12-5-3-4-6-15(12)19(13)21/h3-6,9-11H,7-8H2,1-2H3
InChIKeyIMBGCXLANNXTKH-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.82
Rot. Bonds4

About 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 4815870) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID4815870
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCOc1cc(C=C2CCc3ccccc3C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17NO5/c1-24-17-10-14(16(20(22)23)11-18(17)25-2)9-13-8-7-12-5-3-4-6-15(12)19(13)21/h3-6,9-11H,7-8H2,1-2H3
InChIKeyIMBGCXLANNXTKH-UHFFFAOYSA-N
XLogP3.82
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 4815870) is 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is COc1cc(C=C2CCc3ccccc3C2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is IMBGCXLANNXTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-24-17-10-14(16(20(22)23)11-18(17)25-2)9-13-8-7-12-5-3-4-6-15(12)19(13)21/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 339.35 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 4815870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).