4-aminobenzoic acid;1,3-diazinane-2,4,6-trione

C11H11N3O5 — CID 139205213

IUPAC4-aminobenzoic acid;1,3-diazinane-2,4,6-trione
SMILESNc1ccc(C(=O)O)cc1.O=C1CC(=O)NC(=O)N1
InChIInChI=1S/C7H7NO2.C4H4N2O3/c8-6-3-1-5(2-4-6)7(9)10;7-2-1-3(8)6-4(9)5-2/h1-4H,8H2,(H,9,10);1H2,(H2,5,6,7,8,9)
InChIKeyPBKUEKDNMITGMO-UHFFFAOYSA-N
MW265.23 g/mol
LogP-0.29
Rot. Bonds1

About 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione

4-aminobenzoic acid;1,3-diazinane-2,4,6-trione (PubChem CID 139205213) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name4-aminobenzoic acid;1,3-diazinane-2,4,6-trione
PubChem CID139205213
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Name4-aminobenzoic acid;1,3-diazinane-2,4,6-trione
SMILESNc1ccc(C(=O)O)cc1.O=C1CC(=O)NC(=O)N1
InChIInChI=1S/C7H7NO2.C4H4N2O3/c8-6-3-1-5(2-4-6)7(9)10;7-2-1-3(8)6-4(9)5-2/h1-4H,8H2,(H,9,10);1H2,(H2,5,6,7,8,9)
InChIKeyPBKUEKDNMITGMO-UHFFFAOYSA-N
XLogP-0.29
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-aminobenzoic acid;hydrofluoride
CID 159690577
1,3-diazinane-2,4,6-trione;4-methylaniline
CID 175000638
bis(4-aminobenzoic acid);oxolane
CID 66588912
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
bis(4-aminobenzoic acid);ethene
CID 158776608
4-aminobenzoic acid;1,3-thiazolidin-4-one
CID 161057728
4-aminobenzoic acid;cyclohexane-1,2,3,4,5,6-hexol
CID 67913871
benzene-1,4-diamine;naphthalene-2,6-dicarboxylic acid
CID 175159598
bis(1,3-diazinane-2,4,6-trione);rubidium(1+);bromide
CID 139202074
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
bis(4-aminobenzoic acid);dihydroxy(oxo)azanium;silver;hydrate
CID 6395154

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione?
The IUPAC name of 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione (CID 139205213) is 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione?
The canonical SMILES for 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione is Nc1ccc(C(=O)O)cc1.O=C1CC(=O)NC(=O)N1.
What is the InChIKey of 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione?
The InChIKey is PBKUEKDNMITGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C4H4N2O3/c8-6-3-1-5(2-4-6)7(9)10;7-2-1-3(8)6-4(9)5-2/h1-4H,8H2,(H,9,10);1H2,(H2,5,6,7,8,9).
What are the key properties of 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione?
4-aminobenzoic acid;1,3-diazinane-2,4,6-trione has a molecular weight of 265.23 g/mol, XLogP of -0.29, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 139205213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).