bis(4-aminobenzoic acid);oxolane

C18H22N2O5 — CID 66588912

IUPACbis(4-aminobenzoic acid);oxolane
SMILESC1CCOC1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/2C7H7NO2.C4H8O/c2*8-6-3-1-5(2-4-6)7(9)10;1-2-4-5-3-1/h2*1-4H,8H2,(H,9,10);1-4H2
InChIKeyHYQMCCLZWBEQSE-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.73
Rot. Bonds2

About bis(4-aminobenzoic acid);oxolane

bis(4-aminobenzoic acid);oxolane (PubChem CID 66588912) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is bis(4-aminobenzoic acid);oxolane.

Molecular Properties

Compound Namebis(4-aminobenzoic acid);oxolane
PubChem CID66588912
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namebis(4-aminobenzoic acid);oxolane
SMILESC1CCOC1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/2C7H7NO2.C4H8O/c2*8-6-3-1-5(2-4-6)7(9)10;1-2-4-5-3-1/h2*1-4H,8H2,(H,9,10);1-4H2
InChIKeyHYQMCCLZWBEQSE-UHFFFAOYSA-N
XLogP2.73
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
4-aminobenzoic acid;hydrofluoride
CID 159690577
CID 11115840
CID 11115840
benzoic acid;oxane
CID 158907979
4-aminobenzoic acid;oxasilinane
CID 174807043
bis(4-aminobenzoic acid);ethene
CID 158776608
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
4-aminobenzoic acid;1,3-diazinane-2,4,6-trione
CID 139205213
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
4-amino-2-hydroxybenzoic acid;oxolane
CID 174957133
terephthalic acid;dihydrofluoride
CID 70485309
bis(4-aminobenzoic acid);dihydroxy(oxo)azanium;silver;hydrate
CID 6395154

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzoic acid);oxolane?
The IUPAC name of bis(4-aminobenzoic acid);oxolane (CID 66588912) is bis(4-aminobenzoic acid);oxolane.
What is the SMILES notation for bis(4-aminobenzoic acid);oxolane?
The canonical SMILES for bis(4-aminobenzoic acid);oxolane is C1CCOC1.Nc1ccc(C(=O)O)cc1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of bis(4-aminobenzoic acid);oxolane?
The InChIKey is HYQMCCLZWBEQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7NO2.C4H8O/c2*8-6-3-1-5(2-4-6)7(9)10;1-2-4-5-3-1/h2*1-4H,8H2,(H,9,10);1-4H2.
What are the key properties of bis(4-aminobenzoic acid);oxolane?
bis(4-aminobenzoic acid);oxolane has a molecular weight of 346.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminobenzoic acid);oxolane is sourced from PubChem (CID 66588912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).