[2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate

C11H13ClN2O3 — CID 154075271

IUPAC[2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(C(C)=NO)ccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-7(14-16)8-3-4-10(12)9(5-8)6-17-11(15)13-2/h3-5,16H,6H2,1-2H3,(H,13,15)
InChIKeyXRWZDCJCYAPMSD-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.39
Rot. Bonds3

About [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate

[2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate (PubChem CID 154075271) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate
PubChem CID154075271
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name[2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(C(C)=NO)ccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-7(14-16)8-3-4-10(12)9(5-8)6-17-11(15)13-2/h3-5,16H,6H2,1-2H3,(H,13,15)
InChIKeyXRWZDCJCYAPMSD-UHFFFAOYSA-N
XLogP2.39
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.39
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-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate?
The IUPAC name of [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate (CID 154075271) is [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate.
What is the SMILES notation for [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate?
The canonical SMILES for [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate is CNC(=O)OCc1cc(C(C)=NO)ccc1Cl.
What is the InChIKey of [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate?
The InChIKey is XRWZDCJCYAPMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7(14-16)8-3-4-10(12)9(5-8)6-17-11(15)13-2/h3-5,16H,6H2,1-2H3,(H,13,15).
What are the key properties of [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate?
[2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate has a molecular weight of 256.69 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 154075271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).