(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one

C14H15NO4 — CID 9028778

IUPAC(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H15NO4/c1-9-3-2-4-11(14(9)17)7-10-5-6-13(16)12(8-10)15(18)19/h5-9,16H,2-4H2,1H3/b11-7+/t9-/m0/s1
InChIKeyHSDNAANXJSKOJW-FKVCUQLRSA-N
MW261.28 g/mol
LogP3.07
Rot. Bonds2

About (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one

(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one (PubChem CID 9028778) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one
PubChem CID9028778
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one
SMILESC[C@H]1CCC/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H15NO4/c1-9-3-2-4-11(14(9)17)7-10-5-6-13(16)12(8-10)15(18)19/h5-9,16H,2-4H2,1H3/b11-7+/t9-/m0/s1
InChIKeyHSDNAANXJSKOJW-FKVCUQLRSA-N
XLogP3.07
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028586
4-hydroxy-3-nitrobenzaldehyde
CID 18169
(2E,6S)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-phenylcyclohexan-1-one
CID 9042236
2-nitro-4-[(E)-prop-1-enyl]phenol
CID 163947820
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
3-[(4-hydroxy-3-nitrophenyl)methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 1490808
2-tert-butyl-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 4658550
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 6858430
2-[(2-hydroxy-5-methylanilino)methylidene]-6-methylcyclohexan-1-one
CID 4292613
(4Z)-4-[(4-hydroxy-3-nitrophenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 135705246
4-[2-(1-methylpiperidin-4-yl)ethenyl]-2-nitrophenol
CID 76609179
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126209292

Frequently Asked Questions

What is the IUPAC name of (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one (CID 9028778) is (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one is C[C@H]1CCC/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is HSDNAANXJSKOJW-FKVCUQLRSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9-3-2-4-11(14(9)17)7-10-5-6-13(16)12(8-10)15(18)19/h5-9,16H,2-4H2,1H3/b11-7+/t9-/m0/s1.
What are the key properties of (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one?
(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 261.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 9028778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).