(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one

C18H15NO5 — CID 138858216

IUPAC(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C18H15NO5/c1-23-16-9-12-8-13(18(20)15(12)10-17(16)24-2)7-11-3-5-14(6-4-11)19(21)22/h3-7,9-10H,8H2,1-2H3/b13-7-
InChIKeyNRZJZJKDBFVBRU-QPEQYQDCSA-N
MW325.32 g/mol
LogP3.43
Rot. Bonds4

About (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one

(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one (PubChem CID 138858216) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
PubChem CID138858216
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C18H15NO5/c1-23-16-9-12-8-13(18(20)15(12)10-17(16)24-2)7-11-3-5-14(6-4-11)19(21)22/h3-7,9-10H,8H2,1-2H3/b13-7-
InChIKeyNRZJZJKDBFVBRU-QPEQYQDCSA-N
XLogP3.43
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.43
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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Related Compounds

5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 11652068
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
CID 71705478
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
(2Z)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one;4-methylbenzenesulfonic acid
CID 87200671
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
CID 5468133
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
CID 54433264
6-hydroxy-2-[(4-methoxyphenyl)methylidene]-3H-inden-1-one
CID 174901660

Frequently Asked Questions

What is the IUPAC name of (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one (CID 138858216) is (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one?
The InChIKey is NRZJZJKDBFVBRU-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H15NO5/c1-23-16-9-12-8-13(18(20)15(12)10-17(16)24-2)7-11-3-5-14(6-4-11)19(21)22/h3-7,9-10H,8H2,1-2H3/b13-7-.
What are the key properties of (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one?
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one has a molecular weight of 325.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 138858216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).