[(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite

C8H8ClNO2 — CID 88779072

IUPAC[(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite
SMILESCC(=O)C1=CCC(=NOCl)C=C1
InChIInChI=1S/C8H8ClNO2/c1-6(11)7-2-4-8(5-3-7)10-12-9/h2-4H,5H2,1H3
InChIKeyMRPQNRHIRLXDAZ-UHFFFAOYSA-N
MW185.61 g/mol
LogP1.99
Rot. Bonds2

About [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite

[(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite (PubChem CID 88779072) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite.

Molecular Properties

Compound Name[(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite
PubChem CID88779072
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name[(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite
SMILESCC(=O)C1=CCC(=NOCl)C=C1
InChIInChI=1S/C8H8ClNO2/c1-6(11)7-2-4-8(5-3-7)10-12-9/h2-4H,5H2,1H3
InChIKeyMRPQNRHIRLXDAZ-UHFFFAOYSA-N
XLogP1.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite?
The IUPAC name of [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite (CID 88779072) is [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite.
What is the SMILES notation for [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite?
The canonical SMILES for [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite is CC(=O)C1=CCC(=NOCl)C=C1.
What is the InChIKey of [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite?
The InChIKey is MRPQNRHIRLXDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-6(11)7-2-4-8(5-3-7)10-12-9/h2-4H,5H2,1H3.
What are the key properties of [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite?
[(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite has a molecular weight of 185.61 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-acetylcyclohexa-2,4-dien-1-ylidene)amino] hypochlorite is sourced from PubChem (CID 88779072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).