(4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one

C9H11NO3 — CID 18806819

IUPAC(4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C/C(=C/N(C)O)C=CC1=O
InChIInChI=1S/C9H11NO3/c1-10(12)6-7-3-4-8(11)9(5-7)13-2/h3-6,12H,1-2H3/b7-6+
InChIKeyZELQAYPLTLLFOL-VOTSOKGWSA-N
MW181.19 g/mol
LogP0.86
Rot. Bonds2

About (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one

(4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one (PubChem CID 18806819) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one
PubChem CID18806819
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1=C/C(=C/N(C)O)C=CC1=O
InChIInChI=1S/C9H11NO3/c1-10(12)6-7-3-4-8(11)9(5-7)13-2/h3-6,12H,1-2H3/b7-6+
InChIKeyZELQAYPLTLLFOL-VOTSOKGWSA-N
XLogP0.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.86
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 (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one (CID 18806819) is (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one is COC1=C/C(=C/N(C)O)C=CC1=O.
What is the InChIKey of (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is ZELQAYPLTLLFOL-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H11NO3/c1-10(12)6-7-3-4-8(11)9(5-7)13-2/h3-6,12H,1-2H3/b7-6+.
What are the key properties of (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one?
(4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 181.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[hydroxy(methyl)amino]methylidene]-2-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 18806819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).