[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid

C9H9ClN2O3 — CID 89404863

IUPAC[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(/C=N/O)ccc1Cl
InChIInChI=1S/C9H9ClN2O3/c10-8-2-1-6(4-12-15)3-7(8)5-11-9(13)14/h1-4,11,15H,5H2,(H,13,14)/b12-4+
InChIKeyTZBFJIDFXJZIOY-UUILKARUSA-N
MW228.63 g/mol
LogP1.92
Rot. Bonds3

About [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid

[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid (PubChem CID 89404863) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid
PubChem CID89404863
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(/C=N/O)ccc1Cl
InChIInChI=1S/C9H9ClN2O3/c10-8-2-1-6(4-12-15)3-7(8)5-11-9(13)14/h1-4,11,15H,5H2,(H,13,14)/b12-4+
InChIKeyTZBFJIDFXJZIOY-UUILKARUSA-N
XLogP1.92
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid?
The IUPAC name of [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid (CID 89404863) is [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid?
The canonical SMILES for [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid is O=C(O)NCc1cc(/C=N/O)ccc1Cl.
What is the InChIKey of [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid?
The InChIKey is TZBFJIDFXJZIOY-UUILKARUSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-8-2-1-6(4-12-15)3-7(8)5-11-9(13)14/h1-4,11,15H,5H2,(H,13,14)/b12-4+.
What are the key properties of [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid?
[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid has a molecular weight of 228.63 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 89404863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).