(4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one

C11H15NO3 — CID 59642046

IUPAC(4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C/C(=C\N(O)C(C)C)C=CC1=O
InChIInChI=1S/C11H15NO3/c1-8(2)12(14)7-9-4-5-10(13)11(6-9)15-3/h4-8,14H,1-3H3/b9-7-
InChIKeyPVGBHLYYFRPRHC-CLFYSBASSA-N
MW209.24 g/mol
LogP1.64
Rot. Bonds3

About (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one

(4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one (PubChem CID 59642046) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one
PubChem CID59642046
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C/C(=C\N(O)C(C)C)C=CC1=O
InChIInChI=1S/C11H15NO3/c1-8(2)12(14)7-9-4-5-10(13)11(6-9)15-3/h4-8,14H,1-3H3/b9-7-
InChIKeyPVGBHLYYFRPRHC-CLFYSBASSA-N
XLogP1.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one (CID 59642046) is (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one is COC1=C/C(=C\N(O)C(C)C)C=CC1=O.
What is the InChIKey of (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is PVGBHLYYFRPRHC-CLFYSBASSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(2)12(14)7-9-4-5-10(13)11(6-9)15-3/h4-8,14H,1-3H3/b9-7-.
What are the key properties of (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one?
(4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 209.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[hydroxy(propan-2-yl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59642046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).