ethyl (Z)-3,5-diamino-5-oxopent-3-enoate

C7H12N2O3 — CID 89255720

IUPACethyl (Z)-3,5-diamino-5-oxopent-3-enoate
SMILESCCOC(=O)C/C(N)=C/C(N)=O
InChIInChI=1S/C7H12N2O3/c1-2-12-7(11)4-5(8)3-6(9)10/h3H,2,4,8H2,1H3,(H2,9,10)/b5-3-
InChIKeyOSEOZOQJFZHRJD-HYXAFXHYSA-N
MW172.18 g/mol
LogP-0.73
Rot. Bonds4

About ethyl (Z)-3,5-diamino-5-oxopent-3-enoate

ethyl (Z)-3,5-diamino-5-oxopent-3-enoate (PubChem CID 89255720) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl (Z)-3,5-diamino-5-oxopent-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-3,5-diamino-5-oxopent-3-enoate
PubChem CID89255720
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Nameethyl (Z)-3,5-diamino-5-oxopent-3-enoate
SMILESCCOC(=O)C/C(N)=C/C(N)=O
InChIInChI=1S/C7H12N2O3/c1-2-12-7(11)4-5(8)3-6(9)10/h3H,2,4,8H2,1H3,(H2,9,10)/b5-3-
InChIKeyOSEOZOQJFZHRJD-HYXAFXHYSA-N
XLogP-0.73
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3,5-diamino-5-oxopent-3-enoate?
The IUPAC name of ethyl (Z)-3,5-diamino-5-oxopent-3-enoate (CID 89255720) is ethyl (Z)-3,5-diamino-5-oxopent-3-enoate.
What is the SMILES notation for ethyl (Z)-3,5-diamino-5-oxopent-3-enoate?
The canonical SMILES for ethyl (Z)-3,5-diamino-5-oxopent-3-enoate is CCOC(=O)C/C(N)=C/C(N)=O.
What is the InChIKey of ethyl (Z)-3,5-diamino-5-oxopent-3-enoate?
The InChIKey is OSEOZOQJFZHRJD-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-2-12-7(11)4-5(8)3-6(9)10/h3H,2,4,8H2,1H3,(H2,9,10)/b5-3-.
What are the key properties of ethyl (Z)-3,5-diamino-5-oxopent-3-enoate?
ethyl (Z)-3,5-diamino-5-oxopent-3-enoate has a molecular weight of 172.18 g/mol, XLogP of -0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3,5-diamino-5-oxopent-3-enoate is sourced from PubChem (CID 89255720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).