[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate

C13H11NO4 — CID 5392588

IUPAC[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate
SMILESCC1=C/C(=N\OC(=O)c2ccco2)C(C)=CC1=O
InChIInChI=1S/C13H11NO4/c1-8-7-11(15)9(2)6-10(8)14-18-13(16)12-4-3-5-17-12/h3-7H,1-2H3/b14-10+
InChIKeyMCUQXEBRZICFGC-GXDHUFHOSA-N
MW245.23 g/mol
LogP2.27
Rot. Bonds2

About [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate

[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate (PubChem CID 5392588) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate.

Molecular Properties

Compound Name[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate
PubChem CID5392588
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate
SMILESCC1=C/C(=N\OC(=O)c2ccco2)C(C)=CC1=O
InChIInChI=1S/C13H11NO4/c1-8-7-11(15)9(2)6-10(8)14-18-13(16)12-4-3-5-17-12/h3-7H,1-2H3/b14-10+
InChIKeyMCUQXEBRZICFGC-GXDHUFHOSA-N
XLogP2.27
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate?
The IUPAC name of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate (CID 5392588) is [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate.
What is the SMILES notation for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate?
The canonical SMILES for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate is CC1=C/C(=N\OC(=O)c2ccco2)C(C)=CC1=O.
What is the InChIKey of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate?
The InChIKey is MCUQXEBRZICFGC-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H11NO4/c1-8-7-11(15)9(2)6-10(8)14-18-13(16)12-4-3-5-17-12/h3-7H,1-2H3/b14-10+.
What are the key properties of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate?
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate has a molecular weight of 245.23 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] furan-2-carboxylate is sourced from PubChem (CID 5392588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).