6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione

C14H13NO3 — CID 122536530

IUPAC6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC=C(NC3=CC=CCC3)C=C12
InChIInChI=1S/C14H13NO3/c16-13-11-7-6-10(8-12(11)14(17)18-13)15-9-4-2-1-3-5-9/h1-2,4,6,8,11,15H,3,5,7H2
InChIKeyCULFOLOHIQOEAE-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.72
Rot. Bonds2

About 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione

6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione (PubChem CID 122536530) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione
PubChem CID122536530
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)C2CC=C(NC3=CC=CCC3)C=C12
InChIInChI=1S/C14H13NO3/c16-13-11-7-6-10(8-12(11)14(17)18-13)15-9-4-2-1-3-5-9/h1-2,4,6,8,11,15H,3,5,7H2
InChIKeyCULFOLOHIQOEAE-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione?
The IUPAC name of 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione (CID 122536530) is 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione?
The canonical SMILES for 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione is O=C1OC(=O)C2CC=C(NC3=CC=CCC3)C=C12.
What is the InChIKey of 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione?
The InChIKey is CULFOLOHIQOEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-13-11-7-6-10(8-12(11)14(17)18-13)15-9-4-2-1-3-5-9/h1-2,4,6,8,11,15H,3,5,7H2.
What are the key properties of 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione?
6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione has a molecular weight of 243.26 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexa-1,3-dien-1-ylamino)-3a,4-dihydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 122536530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).