[(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C8H11ClN2O3 — CID 166651468

IUPAC[(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(/C)Cl)C1
InChIInChI=1S/C8H11ClN2O3/c1-5-4-8(3,14-10-5)7(12)13-11-6(2)9/h4H2,1-3H3/b11-6-
InChIKeyCIAHGMDLDDHVCM-WDZFZDKYSA-N
MW218.64 g/mol
LogP1.66
Rot. Bonds2

About [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

[(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651468) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651468
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name[(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(/C)Cl)C1
InChIInChI=1S/C8H11ClN2O3/c1-5-4-8(3,14-10-5)7(12)13-11-6(2)9/h4H2,1-3H3/b11-6-
InChIKeyCIAHGMDLDDHVCM-WDZFZDKYSA-N
XLogP1.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651468) is [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC1=NOC(C)(C(=O)O/N=C(/C)Cl)C1.
What is the InChIKey of [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is CIAHGMDLDDHVCM-WDZFZDKYSA-N. The full InChI is InChI=1S/C8H11ClN2O3/c1-5-4-8(3,14-10-5)7(12)13-11-6(2)9/h4H2,1-3H3/b11-6-.
What are the key properties of [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 218.64 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-chloroethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).