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

C20H16N2O5 — CID 577023

IUPAC2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccccc2[N+](=O)[O-])CCCC1=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O5/c23-20-16(12-14-6-1-3-10-18(14)21(24)25)8-5-9-17(20)13-15-7-2-4-11-19(15)22(26)27/h1-4,6-7,10-13H,5,8-9H2
InChIKeyAHVDLCOSRDSNPH-UHFFFAOYSA-N
MW364.36 g/mol
LogP4.72
Rot. Bonds4

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

2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 577023) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID577023
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1C(=Cc2ccccc2[N+](=O)[O-])CCCC1=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16N2O5/c23-20-16(12-14-6-1-3-10-18(14)21(24)25)8-5-9-17(20)13-15-7-2-4-11-19(15)22(26)27/h1-4,6-7,10-13H,5,8-9H2
InChIKeyAHVDLCOSRDSNPH-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': '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

(2E,6Z)-2-[(4-chlorophenyl)methylidene]-6-[(2-nitrophenyl)methylidene]cyclohexan-1-one
CID 46865540
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
(3Z,5E)-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 89154568
(3E,5E)-1-methyl-3,5-bis[(2-nitrophenyl)methylidene]piperidin-4-one
CID 5468197
(3Z)-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 2449547
2-[(2-nitrophenyl)methylidene]indene-1,3-dione
CID 616194
(2Z,7Z)-2,7-bis[(2-chlorophenyl)methylidene]cycloheptan-1-one
CID 98105115
(2E,6E)-2,6-bis[(2-phosphanyloxyphenyl)methylidene]cyclohexan-1-one
CID 118360662
10-[(2-nitrophenyl)methylidene]anthracen-9-one
CID 23740719
(2E)-4,4-dimethyl-2-[(2-nitrophenyl)methylidene]-3H-naphthalen-1-one
CID 15618567
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(3E)-5,8-dimethyl-3-[(2-nitrophenyl)methylidene]chromen-4-one
CID 60583416

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one (CID 577023) is 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one is O=C1C(=Cc2ccccc2[N+](=O)[O-])CCCC1=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is AHVDLCOSRDSNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c23-20-16(12-14-6-1-3-10-18(14)21(24)25)8-5-9-17(20)13-15-7-2-4-11-19(15)22(26)27/h1-4,6-7,10-13H,5,8-9H2.
What are the key properties of 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one?
2,6-bis[(2-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 2,6-bis[(2-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 577023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).