(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one

C26H26N2O6 — CID 54600271

IUPAC(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C/c1ccc([N+](=O)[O-])cc1.O=C1CCCC/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C13H13NO3/c2*15-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)14(16)17/h2*5-9H,1-4H2/b2*11-9-
InChIKeyUFQGZKXVYXLDQB-FJERXKQSSA-N
MW462.50 g/mol
LogP6.24
Rot. Bonds4

About (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one

(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 54600271) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID54600271
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C/c1ccc([N+](=O)[O-])cc1.O=C1CCCC/C1=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C13H13NO3/c2*15-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)14(16)17/h2*5-9H,1-4H2/b2*11-9-
InChIKeyUFQGZKXVYXLDQB-FJERXKQSSA-N
XLogP6.24
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
2-[(4-tert-butylphenyl)methylidene]cyclohexan-1-one
CID 72644283
(2E,6E)-2-(1,3-benzodioxol-5-ylmethylidene)-6-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 11602992
(2E)-2-[(4-ethylphenyl)methylidene]cyclopentan-1-one
CID 122707370
(2Z)-2-[(4-cyclohexylphenyl)methylidene]cyclohexan-1-one
CID 68642647
2-[(4-pyridin-4-ylphenyl)methylidene]cyclohexan-1-one
CID 175427609
(2E)-2-[(2-nitrophenyl)methylidene]cycloheptan-1-one
CID 177442895
N-ethoxy-2-[(4-nitrophenyl)methylidene]cyclohexan-1-imine;N-methylmethanamine
CID 173451113

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one (CID 54600271) is (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C/c1ccc([N+](=O)[O-])cc1.O=C1CCCC/C1=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is UFQGZKXVYXLDQB-FJERXKQSSA-N. The full InChI is InChI=1S/2C13H13NO3/c2*15-13-4-2-1-3-11(13)9-10-5-7-12(8-6-10)14(16)17/h2*5-9H,1-4H2/b2*11-9-.
What are the key properties of (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one?
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one has a molecular weight of 462.50 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 54600271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).