ethyl 4-chloro-2-ethoxycarbonyliminobutanoate

C9H14ClNO4 — CID 175311621

IUPACethyl 4-chloro-2-ethoxycarbonyliminobutanoate
SMILESCCOC(=O)N=C(CCCl)C(=O)OCC
InChIInChI=1S/C9H14ClNO4/c1-3-14-8(12)7(5-6-10)11-9(13)15-4-2/h3-6H2,1-2H3
InChIKeyNLORHTFYXYWRMO-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.78
Rot. Bonds5

About ethyl 4-chloro-2-ethoxycarbonyliminobutanoate

ethyl 4-chloro-2-ethoxycarbonyliminobutanoate (PubChem CID 175311621) has the molecular formula C9H14ClNO4 and a molecular weight of 235.67 g/mol. Its IUPAC name is ethyl 4-chloro-2-ethoxycarbonyliminobutanoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-ethoxycarbonyliminobutanoate
PubChem CID175311621
Molecular FormulaC9H14ClNO4
Molecular Weight235.67 g/mol
Exact Mass235.06
IUPAC Nameethyl 4-chloro-2-ethoxycarbonyliminobutanoate
SMILESCCOC(=O)N=C(CCCl)C(=O)OCC
InChIInChI=1S/C9H14ClNO4/c1-3-14-8(12)7(5-6-10)11-9(13)15-4-2/h3-6H2,1-2H3
InChIKeyNLORHTFYXYWRMO-UHFFFAOYSA-N
XLogP1.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-ethoxycarbonylimino-4-[ethoxy(methoxy)phosphoryl]butanoate
CID 175381791
ethyl 4-chloro-2-(oxomethylidene)butanoate
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ethyl N-ethoxycarbonylbutanimidate
CID 86637971
2-ethoxycarbonylimino-4-phosphonobutanoic acid
CID 175311644
ethyl (NE)-N-ethoxycarbonyliminocarbamate
CID 5462977
ethyl (E)-5-chloro-2,3-bis(trimethylstannyl)pent-2-enoate
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CID 159370772
CID 159370772
ethyl N-(1,1,1,3,3,3-hexafluoropropan-2-ylidene)carbamate
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ethyl (NZ)-N-[amino(methoxy)methylidene]carbamate
CID 22756468
ethyl N-(2,2,4,4-tetramethylpentan-3-ylidene)carbamate
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1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
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ethyl 2-[[chloro(methylsulfanyl)methylidene]amino]-2-oxoacetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-ethoxycarbonyliminobutanoate?
The IUPAC name of ethyl 4-chloro-2-ethoxycarbonyliminobutanoate (CID 175311621) is ethyl 4-chloro-2-ethoxycarbonyliminobutanoate.
What is the SMILES notation for ethyl 4-chloro-2-ethoxycarbonyliminobutanoate?
The canonical SMILES for ethyl 4-chloro-2-ethoxycarbonyliminobutanoate is CCOC(=O)N=C(CCCl)C(=O)OCC.
What is the InChIKey of ethyl 4-chloro-2-ethoxycarbonyliminobutanoate?
The InChIKey is NLORHTFYXYWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO4/c1-3-14-8(12)7(5-6-10)11-9(13)15-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-ethoxycarbonyliminobutanoate?
ethyl 4-chloro-2-ethoxycarbonyliminobutanoate has a molecular weight of 235.67 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-ethoxycarbonyliminobutanoate is sourced from PubChem (CID 175311621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).