1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine

C22H22N2O5 — CID 175522300

IUPAC1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine
SMILESNc1ccc2cccc3c2c1C=CC3N.O=C(O)C1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C13H12N2.C9H10O5/c14-11-6-4-8-2-1-3-9-12(15)7-5-10(11)13(8)9;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-7,12H,14-15H2;4-6H,1-3H2,(H,10,11)
InChIKeySJRTZUDAEXEDOU-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.64
Rot. Bonds1

About 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine

1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine (PubChem CID 175522300) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine.

Molecular Properties

Compound Name1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine
PubChem CID175522300
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine
SMILESNc1ccc2cccc3c2c1C=CC3N.O=C(O)C1CCC2C(=O)OC(=O)C2C1
InChIInChI=1S/C13H12N2.C9H10O5/c14-11-6-4-8-2-1-3-9-12(15)7-5-10(11)13(8)9;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-7,12H,14-15H2;4-6H,1-3H2,(H,10,11)
InChIKeySJRTZUDAEXEDOU-UHFFFAOYSA-N
XLogP2.64
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine?
The IUPAC name of 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine (CID 175522300) is 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine.
What is the SMILES notation for 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine?
The canonical SMILES for 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine is Nc1ccc2cccc3c2c1C=CC3N.O=C(O)C1CCC2C(=O)OC(=O)C2C1.
What is the InChIKey of 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine?
The InChIKey is SJRTZUDAEXEDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2.C9H10O5/c14-11-6-4-8-2-1-3-9-12(15)7-5-10(11)13(8)9;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-7,12H,14-15H2;4-6H,1-3H2,(H,10,11).
What are the key properties of 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine?
1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine has a molecular weight of 394.43 g/mol, XLogP of 2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-carboxylic acid;1H-phenalene-1,4-diamine is sourced from PubChem (CID 175522300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).