2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one

C20H16N2O5 — CID 164714424

IUPAC2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC(=Cc2cccc([N+](=O)[O-])c2)C1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5/c23-20-9-3-6-16(10-14-4-1-7-17(11-14)21(24)25)19(20)13-15-5-2-8-18(12-15)22(26)27/h1-2,4-5,7-8,10-13H,3,6,9H2
InChIKeyAYAIKJKLKJHODI-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.72
Rot. Bonds4

About 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one

2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 164714424) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID164714424
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC(=Cc2cccc([N+](=O)[O-])c2)C1=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O5/c23-20-9-3-6-16(10-14-4-1-7-17(11-14)21(24)25)19(20)13-15-5-2-8-18(12-15)22(26)27/h1-2,4-5,7-8,10-13H,3,6,9H2
InChIKeyAYAIKJKLKJHODI-UHFFFAOYSA-N
XLogP4.72
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.72
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

2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
CID 125477344
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
4-[(6E)-6-[(3-nitrophenyl)methylidene]cyclohexen-1-yl]morpholine
CID 82022973
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium
CID 2345209
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57398745
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one (CID 164714424) is 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one is O=C1CCCC(=Cc2cccc([N+](=O)[O-])c2)C1=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is AYAIKJKLKJHODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c23-20-9-3-6-16(10-14-4-1-7-17(11-14)21(24)25)19(20)13-15-5-2-8-18(12-15)22(26)27/h1-2,4-5,7-8,10-13H,3,6,9H2.
What are the key properties of 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one?
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one has a molecular weight of 364.36 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 164714424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).