triamino benzene-1,2,4-tricarboxylate

C9H9N3O6 — CID 158722968

IUPACtriamino benzene-1,2,4-tricarboxylate
SMILESNOC(=O)c1ccc(C(=O)ON)c(C(=O)ON)c1
InChIInChI=1S/C9H9N3O6/c10-16-7(13)4-1-2-5(8(14)17-11)6(3-4)9(15)18-12/h1-3H,10-12H2
InChIKeyIKDMIDKTCUYUJN-UHFFFAOYSA-N
MW255.19 g/mol
LogP-1.22
Rot. Bonds3

About triamino benzene-1,2,4-tricarboxylate

triamino benzene-1,2,4-tricarboxylate (PubChem CID 158722968) has the molecular formula C9H9N3O6 and a molecular weight of 255.19 g/mol. Its IUPAC name is triamino benzene-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametriamino benzene-1,2,4-tricarboxylate
PubChem CID158722968
Molecular FormulaC9H9N3O6
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Nametriamino benzene-1,2,4-tricarboxylate
SMILESNOC(=O)c1ccc(C(=O)ON)c(C(=O)ON)c1
InChIInChI=1S/C9H9N3O6/c10-16-7(13)4-1-2-5(8(14)17-11)6(3-4)9(15)18-12/h1-3H,10-12H2
InChIKeyIKDMIDKTCUYUJN-UHFFFAOYSA-N
XLogP-1.22
TPSA156.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 3,4-dihydroxybenzoate
CID 91429810
amino 2-amino-5-carbamoylbenzoate
CID 174360962
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
2-aminooxycarbonyl-5-chlorobenzoic acid
CID 174257906
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
amino 3-methoxy-4-methylbenzoate
CID 175307316
amino 2-benzoylbenzoate
CID 19737509
tris(2,3-dibromopropyl) benzene-1,2,4-tricarboxylate
CID 22168298
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
tritetradecyl benzene-1,2,4-tricarboxylate
CID 69497477
trioctyl benzene-1,2,4-tricarboxylate
CID 174762560
triheptyl benzene-1,2,4-tricarboxylate;trinonyl benzene-1,2,4-tricarboxylate
CID 517693

Frequently Asked Questions

What is the IUPAC name of triamino benzene-1,2,4-tricarboxylate?
The IUPAC name of triamino benzene-1,2,4-tricarboxylate (CID 158722968) is triamino benzene-1,2,4-tricarboxylate.
What is the SMILES notation for triamino benzene-1,2,4-tricarboxylate?
The canonical SMILES for triamino benzene-1,2,4-tricarboxylate is NOC(=O)c1ccc(C(=O)ON)c(C(=O)ON)c1.
What is the InChIKey of triamino benzene-1,2,4-tricarboxylate?
The InChIKey is IKDMIDKTCUYUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6/c10-16-7(13)4-1-2-5(8(14)17-11)6(3-4)9(15)18-12/h1-3H,10-12H2.
What are the key properties of triamino benzene-1,2,4-tricarboxylate?
triamino benzene-1,2,4-tricarboxylate has a molecular weight of 255.19 g/mol, XLogP of -1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triamino benzene-1,2,4-tricarboxylate is sourced from PubChem (CID 158722968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).