azane;benzene-1,3,5-tricarboxylic acid

C9H9NO6 — CID 172833509

IUPACazane;benzene-1,3,5-tricarboxylic acid
SMILESN.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.H3N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);1H3
InChIKeyVVIBQMBHOMFBKJ-UHFFFAOYSA-N
MW227.17 g/mol
LogP0.94
Rot. Bonds3

About azane;benzene-1,3,5-tricarboxylic acid

azane;benzene-1,3,5-tricarboxylic acid (PubChem CID 172833509) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is azane;benzene-1,3,5-tricarboxylic acid.

Molecular Properties

Compound Nameazane;benzene-1,3,5-tricarboxylic acid
PubChem CID172833509
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Nameazane;benzene-1,3,5-tricarboxylic acid
SMILESN.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C9H6O6.H3N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);1H3
InChIKeyVVIBQMBHOMFBKJ-UHFFFAOYSA-N
XLogP0.94
TPSA146.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338
barium(2+);benzene-1,3,5-tricarboxylic acid;hydride
CID 174613622
benzene-1,3,5-tricarboxylic acid;cerium;thorium
CID 175461142
benzene-1,3,5-tricarboxylic acid;europium;lanthanum
CID 174874160
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710
3,5-dicarboxybenzoate
CID 5460728
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845

Frequently Asked Questions

What is the IUPAC name of azane;benzene-1,3,5-tricarboxylic acid?
The IUPAC name of azane;benzene-1,3,5-tricarboxylic acid (CID 172833509) is azane;benzene-1,3,5-tricarboxylic acid.
What is the SMILES notation for azane;benzene-1,3,5-tricarboxylic acid?
The canonical SMILES for azane;benzene-1,3,5-tricarboxylic acid is N.O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of azane;benzene-1,3,5-tricarboxylic acid?
The InChIKey is VVIBQMBHOMFBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6.H3N/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;/h1-3H,(H,10,11)(H,12,13)(H,14,15);1H3.
What are the key properties of azane;benzene-1,3,5-tricarboxylic acid?
azane;benzene-1,3,5-tricarboxylic acid has a molecular weight of 227.17 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzene-1,3,5-tricarboxylic acid is sourced from PubChem (CID 172833509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).