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

C13H13NO4 — CID 10014841

IUPAC(2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C(/O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO4/c15-12-8-4-2-6-10(12)13(16)9-5-1-3-7-11(9)14(17)18/h1,3,5,7,16H,2,4,6,8H2/b13-10-
InChIKeyNKCBLMMPMABSIN-RAXLEYEMSA-N
MW247.25 g/mol
LogP3.01
Rot. Bonds2

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

(2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one (PubChem CID 10014841) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one
PubChem CID10014841
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one
SMILESO=C1CCCC/C1=C(/O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H13NO4/c15-12-8-4-2-6-10(12)13(16)9-5-1-3-7-11(9)14(17)18/h1,3,5,7,16H,2,4,6,8H2/b13-10-
InChIKeyNKCBLMMPMABSIN-RAXLEYEMSA-N
XLogP3.01
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one (CID 10014841) is (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one is O=C1CCCC/C1=C(/O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one?
The InChIKey is NKCBLMMPMABSIN-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-8-4-2-6-10(12)13(16)9-5-1-3-7-11(9)14(17)18/h1,3,5,7,16H,2,4,6,8H2/b13-10-.
What are the key properties of (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one?
(2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one has a molecular weight of 247.25 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[hydroxy-(2-nitrophenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 10014841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).