(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one

C21H17NO5 — CID 11602992

IUPAC(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO5/c23-21-16(10-14-4-7-18(8-5-14)22(24)25)2-1-3-17(21)11-15-6-9-19-20(12-15)27-13-26-19/h4-12H,1-3,13H2/b16-10+,17-11+
InChIKeyLJMWZTIEFPWKTD-OTYYAQKOSA-N
MW363.37 g/mol
LogP4.54
Rot. Bonds3

About (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one

(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 11602992) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID11602992
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C21H17NO5/c23-21-16(10-14-4-7-18(8-5-14)22(24)25)2-1-3-17(21)11-15-6-9-19-20(12-15)27-13-26-19/h4-12H,1-3,13H2/b16-10+,17-11+
InChIKeyLJMWZTIEFPWKTD-OTYYAQKOSA-N
XLogP4.54
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
(2Z,3R,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6552301
(2E,6E)-2,6-bis(1,3-benzodioxol-5-ylmethylidene)-3-methylcyclohexan-1-one
CID 6523576
(3E,5E)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-1-ium-4-one
CID 7276934
(3Z,5Z)-3,5-bis(1,3-benzodioxol-5-ylmethylidene)-1-methylpiperidin-4-one
CID 17368284
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
2,3-bis(1,3-benzodioxol-5-ylmethylidene)cyclopentan-1-one
CID 59971328
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-5-imidazolidin-2-ylidenecyclopentan-1-one
CID 102535368
2-(1,3-benzodioxol-5-ylmethylidene)-6-hydroxy-3,4-dihydronaphthalen-1-one
CID 54086101
(2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-one
CID 6447008
(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one (CID 11602992) is (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is LJMWZTIEFPWKTD-OTYYAQKOSA-N. The full InChI is InChI=1S/C21H17NO5/c23-21-16(10-14-4-7-18(8-5-14)22(24)25)2-1-3-17(21)11-15-6-9-19-20(12-15)27-13-26-19/h4-12H,1-3,13H2/b16-10+,17-11+.
What are the key properties of (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one has a molecular weight of 363.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 11602992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).