ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate

C6H9ClN2O3 — CID 165354319

IUPACethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/NC(N)=O
InChIInChI=1S/C6H9ClN2O3/c1-2-12-5(10)4(7)3-9-6(8)11/h3H,2H2,1H3,(H3,8,9,11)/b4-3-
InChIKeyYRLBXSCLDJAFGL-ARJAWSKDSA-N
MW192.60 g/mol
LogP0.30
Rot. Bonds3

About ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate

ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate (PubChem CID 165354319) has the molecular formula C6H9ClN2O3 and a molecular weight of 192.60 g/mol. Its IUPAC name is ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
PubChem CID165354319
Molecular FormulaC6H9ClN2O3
Molecular Weight192.60 g/mol
Exact Mass192.03
IUPAC Nameethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
SMILESCCOC(=O)/C(Cl)=C/NC(N)=O
InChIInChI=1S/C6H9ClN2O3/c1-2-12-5(10)4(7)3-9-6(8)11/h3H,2H2,1H3,(H3,8,9,11)/b4-3-
InChIKeyYRLBXSCLDJAFGL-ARJAWSKDSA-N
XLogP0.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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diethyl 2-amino-3-chlorobut-2-enedioate
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ethyl (E)-2-chloro-3-cyclopentylprop-2-enoate
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ethyl 3-chloro-2,3-dioxopropanoate
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CID 159370772
CID 159370772
ethyl N-(2-chloro-3-oxoprop-1-enyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate (CID 165354319) is ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate is CCOC(=O)/C(Cl)=C/NC(N)=O.
What is the InChIKey of ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate?
The InChIKey is YRLBXSCLDJAFGL-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H9ClN2O3/c1-2-12-5(10)4(7)3-9-6(8)11/h3H,2H2,1H3,(H3,8,9,11)/b4-3-.
What are the key properties of ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate?
ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate has a molecular weight of 192.60 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate is sourced from PubChem (CID 165354319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).