2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide

C9H13ClN2O2 — CID 53441586

IUPAC2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide
SMILESCC1(Cl)C=CC=CC1OCC(N)=NO
InChIInChI=1S/C9H13ClN2O2/c1-9(10)5-3-2-4-7(9)14-6-8(11)12-13/h2-5,7,13H,6H2,1H3,(H2,11,12)
InChIKeyKGYDOURDDPREBK-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.24
Rot. Bonds3

About 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide

2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide (PubChem CID 53441586) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide.

Molecular Properties

Compound Name2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide
PubChem CID53441586
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide
SMILESCC1(Cl)C=CC=CC1OCC(N)=NO
InChIInChI=1S/C9H13ClN2O2/c1-9(10)5-3-2-4-7(9)14-6-8(11)12-13/h2-5,7,13H,6H2,1H3,(H2,11,12)
InChIKeyKGYDOURDDPREBK-UHFFFAOYSA-N
XLogP1.24
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide?
The IUPAC name of 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide (CID 53441586) is 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide.
What is the SMILES notation for 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide?
The canonical SMILES for 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide is CC1(Cl)C=CC=CC1OCC(N)=NO.
What is the InChIKey of 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide?
The InChIKey is KGYDOURDDPREBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-9(10)5-3-2-4-7(9)14-6-8(11)12-13/h2-5,7,13H,6H2,1H3,(H2,11,12).
What are the key properties of 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide?
2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide has a molecular weight of 216.67 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-6-methylcyclohexa-2,4-dien-1-yl)oxy-N'-hydroxyethanimidamide is sourced from PubChem (CID 53441586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).