1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one

C18H17NO5 — CID 89239940

IUPAC1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one
SMILESCOC1(OC)C(=O)CCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C18H17NO5/c1-23-18(24-2)16-9-5-13(11-14(16)6-10-17(18)20)12-3-7-15(8-4-12)19(21)22/h3-5,7-9,11H,6,10H2,1-2H3
InChIKeyJOCJMXQWIDMRSP-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.22
Rot. Bonds4

About 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one

1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one (PubChem CID 89239940) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one
PubChem CID89239940
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one
SMILESCOC1(OC)C(=O)CCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc21
InChIInChI=1S/C18H17NO5/c1-23-18(24-2)16-9-5-13(11-14(16)6-10-17(18)20)12-3-7-15(8-4-12)19(21)22/h3-5,7-9,11H,6,10H2,1-2H3
InChIKeyJOCJMXQWIDMRSP-UHFFFAOYSA-N
XLogP3.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one?
The IUPAC name of 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one (CID 89239940) is 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one.
What is the SMILES notation for 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one?
The canonical SMILES for 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one is COC1(OC)C(=O)CCc2cc(-c3ccc([N+](=O)[O-])cc3)ccc21.
What is the InChIKey of 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one?
The InChIKey is JOCJMXQWIDMRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-18(24-2)16-9-5-13(11-14(16)6-10-17(18)20)12-3-7-15(8-4-12)19(21)22/h3-5,7-9,11H,6,10H2,1-2H3.
What are the key properties of 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one?
1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one has a molecular weight of 327.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one is sourced from PubChem (CID 89239940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).