[(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate

C12H12N2O4 — CID 7839131

IUPAC[(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccc(C)o1
InChIInChI=1S/C12H12N2O4/c1-7-3-4-11(18-7)12(16)17-6-10(15)9(5-13)8(2)14/h3-4,9,14H,6H2,1-2H3/b14-8+/t9-/m1/s1
InChIKeyUCYLIWDPNIIDFW-MBBDXHFBSA-N
MW248.24 g/mol
LogP1.49
Rot. Bonds5

About [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate

[(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate (PubChem CID 7839131) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate.

Molecular Properties

Compound Name[(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate
PubChem CID7839131
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name[(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate
SMILES[H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccc(C)o1
InChIInChI=1S/C12H12N2O4/c1-7-3-4-11(18-7)12(16)17-6-10(15)9(5-13)8(2)14/h3-4,9,14H,6H2,1-2H3/b14-8+/t9-/m1/s1
InChIKeyUCYLIWDPNIIDFW-MBBDXHFBSA-N
XLogP1.49
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate?
The IUPAC name of [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate (CID 7839131) is [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate.
What is the SMILES notation for [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate?
The canonical SMILES for [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate is [H]/N=C(\C)[C@@H](C#N)C(=O)COC(=O)c1ccc(C)o1.
What is the InChIKey of [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate?
The InChIKey is UCYLIWDPNIIDFW-MBBDXHFBSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-7-3-4-11(18-7)12(16)17-6-10(15)9(5-13)8(2)14/h3-4,9,14H,6H2,1-2H3/b14-8+/t9-/m1/s1.
What are the key properties of [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate?
[(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-4-imino-2-oxopentyl] 5-methylfuran-2-carboxylate is sourced from PubChem (CID 7839131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).