prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate

C11H12ClNO2 — CID 70455854

IUPACprop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate
SMILESC=CCOC(=O)C1=CCC(=NCCl)C=C1
InChIInChI=1S/C11H12ClNO2/c1-2-7-15-11(14)9-3-5-10(6-4-9)13-8-12/h2-5H,1,6-8H2
InChIKeyKVBXAZFSCICBGQ-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.24
Rot. Bonds4

About prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate

prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 70455854) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate
PubChem CID70455854
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Nameprop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate
SMILESC=CCOC(=O)C1=CCC(=NCCl)C=C1
InChIInChI=1S/C11H12ClNO2/c1-2-7-15-11(14)9-3-5-10(6-4-9)13-8-12/h2-5H,1,6-8H2
InChIKeyKVBXAZFSCICBGQ-UHFFFAOYSA-N
XLogP2.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate (CID 70455854) is prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate is C=CCOC(=O)C1=CCC(=NCCl)C=C1.
What is the InChIKey of prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is KVBXAZFSCICBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-2-7-15-11(14)9-3-5-10(6-4-9)13-8-12/h2-5H,1,6-8H2.
What are the key properties of prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate?
prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 225.67 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 70455854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).