4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one

C10H9Cl2NO2 — CID 87893085

IUPAC4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=NOC=CC(Cl)Cl)C=CC1=O
InChIInChI=1S/C10H9Cl2NO2/c1-7-6-8(2-3-9(7)14)13-15-5-4-10(11)12/h2-6,10H,1H3
InChIKeyWCPRXBMDPPTACC-UHFFFAOYSA-N
MW246.09 g/mol
LogP2.76
Rot. Bonds3

About 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one

4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one (PubChem CID 87893085) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one
PubChem CID87893085
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=NOC=CC(Cl)Cl)C=CC1=O
InChIInChI=1S/C10H9Cl2NO2/c1-7-6-8(2-3-9(7)14)13-15-5-4-10(11)12/h2-6,10H,1H3
InChIKeyWCPRXBMDPPTACC-UHFFFAOYSA-N
XLogP2.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one (CID 87893085) is 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one is CC1=CC(=NOC=CC(Cl)Cl)C=CC1=O.
What is the InChIKey of 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one?
The InChIKey is WCPRXBMDPPTACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-7-6-8(2-3-9(7)14)13-15-5-4-10(11)12/h2-6,10H,1H3.
What are the key properties of 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one?
4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one has a molecular weight of 246.09 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dichloroprop-1-enoxyimino)-2-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 87893085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).