2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride

C12H14ClNO2 — CID 88820516

IUPAC2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride
SMILESCC(=O)c1cc(C(C)C)ccc1C(Cl)=NO
InChIInChI=1S/C12H14ClNO2/c1-7(2)9-4-5-10(12(13)14-16)11(6-9)8(3)15/h4-7,16H,1-3H3
InChIKeyPQEWVWQGIYNBBL-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.39
Rot. Bonds3

About 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride

2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride (PubChem CID 88820516) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride.

Molecular Properties

Compound Name2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride
PubChem CID88820516
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride
SMILESCC(=O)c1cc(C(C)C)ccc1C(Cl)=NO
InChIInChI=1S/C12H14ClNO2/c1-7(2)9-4-5-10(12(13)14-16)11(6-9)8(3)15/h4-7,16H,1-3H3
InChIKeyPQEWVWQGIYNBBL-UHFFFAOYSA-N
XLogP3.39
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
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-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride?
The IUPAC name of 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride (CID 88820516) is 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride.
What is the SMILES notation for 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride?
The canonical SMILES for 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride is CC(=O)c1cc(C(C)C)ccc1C(Cl)=NO.
What is the InChIKey of 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride?
The InChIKey is PQEWVWQGIYNBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-7(2)9-4-5-10(12(13)14-16)11(6-9)8(3)15/h4-7,16H,1-3H3.
What are the key properties of 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride?
2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride has a molecular weight of 239.70 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-hydroxy-4-propan-2-ylbenzenecarboximidoyl chloride is sourced from PubChem (CID 88820516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).