ethyl 4-chloro-2-methyliminopent-3-enoate

C8H12ClNO2 — CID 123813090

IUPACethyl 4-chloro-2-methyliminopent-3-enoate
SMILESCCOC(=O)/C(C=C(C)Cl)=N/C
InChIInChI=1S/C8H12ClNO2/c1-4-12-8(11)7(10-3)5-6(2)9/h5H,4H2,1-3H3/b6-5?,10-7+
InChIKeyBRIKEMGINWJPJZ-JDVLXEGBSA-N
MW189.64 g/mol
LogP1.76
Rot. Bonds3

About ethyl 4-chloro-2-methyliminopent-3-enoate

ethyl 4-chloro-2-methyliminopent-3-enoate (PubChem CID 123813090) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is ethyl 4-chloro-2-methyliminopent-3-enoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-methyliminopent-3-enoate
PubChem CID123813090
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Nameethyl 4-chloro-2-methyliminopent-3-enoate
SMILESCCOC(=O)/C(C=C(C)Cl)=N/C
InChIInChI=1S/C8H12ClNO2/c1-4-12-8(11)7(10-3)5-6(2)9/h5H,4H2,1-3H3/b6-5?,10-7+
InChIKeyBRIKEMGINWJPJZ-JDVLXEGBSA-N
XLogP1.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2,3-difluorobut-2-enoate
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CID 159370772
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-methyliminopent-3-enoate?
The IUPAC name of ethyl 4-chloro-2-methyliminopent-3-enoate (CID 123813090) is ethyl 4-chloro-2-methyliminopent-3-enoate.
What is the SMILES notation for ethyl 4-chloro-2-methyliminopent-3-enoate?
The canonical SMILES for ethyl 4-chloro-2-methyliminopent-3-enoate is CCOC(=O)/C(C=C(C)Cl)=N/C.
What is the InChIKey of ethyl 4-chloro-2-methyliminopent-3-enoate?
The InChIKey is BRIKEMGINWJPJZ-JDVLXEGBSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-4-12-8(11)7(10-3)5-6(2)9/h5H,4H2,1-3H3/b6-5?,10-7+.
What are the key properties of ethyl 4-chloro-2-methyliminopent-3-enoate?
ethyl 4-chloro-2-methyliminopent-3-enoate has a molecular weight of 189.64 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-methyliminopent-3-enoate is sourced from PubChem (CID 123813090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).