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

C20H16N2O5 — CID 5379302

IUPAC(2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O5/c23-20-16(12-14-4-8-18(9-5-14)21(24)25)2-1-3-17(20)13-15-6-10-19(11-7-15)22(26)27/h4-13H,1-3H2/b16-12+,17-13+
InChIKeyIBFHBKDCSZGUSP-UNZYHPAISA-N
MW364.36 g/mol
LogP4.72
Rot. Bonds4

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

(2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 5379302) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID5379302
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name(2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O5/c23-20-16(12-14-4-8-18(9-5-14)21(24)25)2-1-3-17(20)13-15-6-10-19(11-7-15)22(26)27/h4-13H,1-3H2/b16-12+,17-13+
InChIKeyIBFHBKDCSZGUSP-UNZYHPAISA-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': '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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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one (CID 5379302) is (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one is O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is IBFHBKDCSZGUSP-UNZYHPAISA-N. The full InChI is InChI=1S/C20H16N2O5/c23-20-16(12-14-4-8-18(9-5-14)21(24)25)2-1-3-17(20)13-15-6-10-19(11-7-15)22(26)27/h4-13H,1-3H2/b16-12+,17-13+.
What are the key properties of (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(4-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 (2E,6E)-2,6-bis[(4-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 5379302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).