2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one

C14H11NO3 — CID 10800128

IUPAC2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(-c2cccc(/C=N/O)c2)c1O
InChIInChI=1S/C14H11NO3/c16-13-7-2-1-6-12(14(13)17)11-5-3-4-10(8-11)9-15-18/h1-9,18H,(H,16,17)/b15-9+
InChIKeyZDLCSWUBRZSXNV-OQLLNIDSSA-N
MW241.25 g/mol
LogP2.23
Rot. Bonds2

About 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one

2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 10800128) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID10800128
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccccc(-c2cccc(/C=N/O)c2)c1O
InChIInChI=1S/C14H11NO3/c16-13-7-2-1-6-12(14(13)17)11-5-3-4-10(8-11)9-15-18/h1-9,18H,(H,16,17)/b15-9+
InChIKeyZDLCSWUBRZSXNV-OQLLNIDSSA-N
XLogP2.23
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one (CID 10800128) is 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one is O=c1ccccc(-c2cccc(/C=N/O)c2)c1O.
What is the InChIKey of 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is ZDLCSWUBRZSXNV-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H11NO3/c16-13-7-2-1-6-12(14(13)17)11-5-3-4-10(8-11)9-15-18/h1-9,18H,(H,16,17)/b15-9+.
What are the key properties of 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one?
2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 241.25 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-[(E)-hydroxyiminomethyl]phenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10800128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).