(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one

C20H16ClNO3 — CID 46865540

IUPAC(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])CCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClNO3/c21-18-10-8-14(9-11-18)12-16-5-3-6-17(20(16)23)13-15-4-1-2-7-19(15)22(24)25/h1-2,4,7-13H,3,5-6H2/b16-12+,17-13-
InChIKeyROZIVKIHAFMLOJ-OHCYLCFFSA-N
MW353.81 g/mol
LogP5.47
Rot. Bonds3

About (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one

(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 46865540) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID46865540
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C\c2ccccc2[N+](=O)[O-])CCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClNO3/c21-18-10-8-14(9-11-18)12-16-5-3-6-17(20(16)23)13-15-4-1-2-7-19(15)22(24)25/h1-2,4,7-13H,3,5-6H2/b16-12+,17-13-
InChIKeyROZIVKIHAFMLOJ-OHCYLCFFSA-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

2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 577023
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
CID 694487
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
(2E,6E)-2-[(4-chlorophenyl)methylidene]-6-(2-phenylpropylidene)cyclohexan-1-one
CID 134814010
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
2-[2-(4-chlorophenyl)ethenyl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5011360

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one (CID 46865540) is (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one is O=C1/C(=C\c2ccccc2[N+](=O)[O-])CCC/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is ROZIVKIHAFMLOJ-OHCYLCFFSA-N. The full InChI is InChI=1S/C20H16ClNO3/c21-18-10-8-14(9-11-18)12-16-5-3-6-17(20(16)23)13-15-4-1-2-7-19(15)22(24)25/h1-2,4,7-13H,3,5-6H2/b16-12+,17-13-.
What are the key properties of (2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one?
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-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,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 46865540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).