(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one

C20H16ClNO3 — CID 57395209

IUPAC(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2cccc(Cl)c2)CCC/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClNO3/c21-18-8-1-4-14(12-18)10-16-6-3-7-17(20(16)23)11-15-5-2-9-19(13-15)22(24)25/h1-2,4-5,8-13H,3,6-7H2/b16-10+,17-11+
InChIKeyRXYRFUWOQOFWOB-OTYYAQKOSA-N
MW353.81 g/mol
LogP5.47
Rot. Bonds3

About (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 57395209) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID57395209
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2cccc(Cl)c2)CCC/C1=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16ClNO3/c21-18-8-1-4-14(12-18)10-16-6-3-7-17(20(16)23)11-15-5-2-9-19(13-15)22(24)25/h1-2,4-5,8-13H,3,6-7H2/b16-10+,17-11+
InChIKeyRXYRFUWOQOFWOB-OTYYAQKOSA-N
XLogP5.47
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'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

(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57398745
(3Z)-3-[(3-nitrophenyl)methylidene]thian-4-one
CID 125477344
[(1S,3Z)-1-(2-chlorophenyl)-3-[(3-nitrophenyl)methylidene]-2-oxocyclohexyl]-methylazanium
CID 2345209
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one (CID 57395209) is (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one is O=C1/C(=C/c2cccc(Cl)c2)CCC/C1=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is RXYRFUWOQOFWOB-OTYYAQKOSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-18-8-1-4-14(12-18)10-16-6-3-7-17(20(16)23)11-15-5-2-9-19(13-15)22(24)25/h1-2,4-5,8-13H,3,6-7H2/b16-10+,17-11+.
What are the key properties of (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one has a molecular weight of 353.81 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 57395209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).