4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one

C8H8ClNO — CID 57263847

IUPAC4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=NCl)C(C)=CC1=O
InChIInChI=1S/C8H8ClNO/c1-5-4-8(11)6(2)3-7(5)10-9/h3-4H,1-2H3
InChIKeyPCMVCEAMEHNCBY-UHFFFAOYSA-N
MW169.61 g/mol
LogP2.06
Rot. Bonds

About 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one

4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 57263847) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one
PubChem CID57263847
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=NCl)C(C)=CC1=O
InChIInChI=1S/C8H8ClNO/c1-5-4-8(11)6(2)3-7(5)10-9/h3-4H,1-2H3
InChIKeyPCMVCEAMEHNCBY-UHFFFAOYSA-N
XLogP2.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one (CID 57263847) is 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=NCl)C(C)=CC1=O.
What is the InChIKey of 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is PCMVCEAMEHNCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO/c1-5-4-8(11)6(2)3-7(5)10-9/h3-4H,1-2H3.
What are the key properties of 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one?
4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 169.61 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloroimino-2,5-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 57263847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).