ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate

C9H9NO4 — CID 7925521

IUPACethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate
SMILES[H]/N=C1\C(=O)C(=O)[C@@H]1/C=C\C(=O)OCC
InChIInChI=1S/C9H9NO4/c1-2-14-6(11)4-3-5-7(10)9(13)8(5)12/h3-5,10H,2H2,1H3/b4-3-,10-7-/t5-/m1/s1
InChIKeyFHTCTVVNPTVFHD-HKPOMECOSA-N
MW195.17 g/mol
LogP-0.11
Rot. Bonds3

About ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate

ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate (PubChem CID 7925521) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate
PubChem CID7925521
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Nameethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate
SMILES[H]/N=C1\C(=O)C(=O)[C@@H]1/C=C\C(=O)OCC
InChIInChI=1S/C9H9NO4/c1-2-14-6(11)4-3-5-7(10)9(13)8(5)12/h3-5,10H,2H2,1H3/b4-3-,10-7-/t5-/m1/s1
InChIKeyFHTCTVVNPTVFHD-HKPOMECOSA-N
XLogP-0.11
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-cyclobutylprop-2-enoate
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ethyl 3-(7-chloro-2,4-dioxo-1H-quinolin-3-yl)prop-2-enoate
CID 67794495
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CID 52916277

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate (CID 7925521) is ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate is [H]/N=C1\C(=O)C(=O)[C@@H]1/C=C\C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate?
The InChIKey is FHTCTVVNPTVFHD-HKPOMECOSA-N. The full InChI is InChI=1S/C9H9NO4/c1-2-14-6(11)4-3-5-7(10)9(13)8(5)12/h3-5,10H,2H2,1H3/b4-3-,10-7-/t5-/m1/s1.
What are the key properties of ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate?
ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate has a molecular weight of 195.17 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(1R)-2-imino-3,4-dioxocyclobutyl]prop-2-enoate is sourced from PubChem (CID 7925521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).