2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate

C27H20N2O6 — CID 158161401

IUPAC2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate
SMILESCOC(=O)c1c(N)ccc2oc3ccccc3c12.Nc1ccc2oc3ccccc3c2c1C(=O)O
InChIInChI=1S/C14H11NO3.C13H9NO3/c1-17-14(16)13-9(15)6-7-11-12(13)8-4-2-3-5-10(8)18-11;14-8-5-6-10-11(12(8)13(15)16)7-3-1-2-4-9(7)17-10/h2-7H,15H2,1H3;1-6H,14H2,(H,15,16)
InChIKeyFWHWJEOMQSSUSE-UHFFFAOYSA-N
MW468.47 g/mol
LogP5.82
Rot. Bonds2

About 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate

2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate (PubChem CID 158161401) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate.

Molecular Properties

Compound Name2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate
PubChem CID158161401
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate
SMILESCOC(=O)c1c(N)ccc2oc3ccccc3c12.Nc1ccc2oc3ccccc3c2c1C(=O)O
InChIInChI=1S/C14H11NO3.C13H9NO3/c1-17-14(16)13-9(15)6-7-11-12(13)8-4-2-3-5-10(8)18-11;14-8-5-6-10-11(12(8)13(15)16)7-3-1-2-4-9(7)17-10/h2-7H,15H2,1H3;1-6H,14H2,(H,15,16)
InChIKeyFWHWJEOMQSSUSE-UHFFFAOYSA-N
XLogP5.82
TPSA141.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl dibenzofuran-1,2-dicarboxylate
CID 18366725
methyl dibenzofuran-2-carboxylate
CID 3702628
2-amino-1-benzofuran-3-carboxylic acid
CID 83449008
methyl 2-(carbamoylamino)-1-benzofuran-3-carboxylate
CID 122490038
dibenzofuran-1,2-diamine
CID 21425844
dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 2-methyl-4-oxo-3H-chromeno[3,4-b]pyrrole-1-carboxylate
CID 46873555
dimethyl 9-hydroxy-6-oxo-7-(trifluoromethyl)benzo[c]chromene-8,10-dicarboxylate
CID 54768421
methyl 1-hydroxy-4-methylnaphtho[2,1-b][1]benzofuran-3-carboxylate
CID 19030293
methyl 2-dibenzofuran-1-yl-5-phenylbenzoate
CID 154647061
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
dibenzofuran;methyl phenyl carbonate
CID 158446922

Frequently Asked Questions

What is the IUPAC name of 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate?
The IUPAC name of 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate (CID 158161401) is 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate.
What is the SMILES notation for 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate?
The canonical SMILES for 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate is COC(=O)c1c(N)ccc2oc3ccccc3c12.Nc1ccc2oc3ccccc3c2c1C(=O)O.
What is the InChIKey of 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate?
The InChIKey is FWHWJEOMQSSUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3.C13H9NO3/c1-17-14(16)13-9(15)6-7-11-12(13)8-4-2-3-5-10(8)18-11;14-8-5-6-10-11(12(8)13(15)16)7-3-1-2-4-9(7)17-10/h2-7H,15H2,1H3;1-6H,14H2,(H,15,16).
What are the key properties of 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate?
2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate has a molecular weight of 468.47 g/mol, XLogP of 5.82, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminodibenzofuran-1-carboxylic acid;methyl 2-aminodibenzofuran-1-carboxylate is sourced from PubChem (CID 158161401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).