benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile

C21H17N3O6 — CID 6455870

IUPACbenzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile
SMILESN#CCCn1ccnc1-c1ccccc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H11N3.C9H6O6/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,5-6,8,10H,4,9H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyGNLIGJLHRCFSDF-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.24
Rot. Bonds6

About benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile

benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile (PubChem CID 6455870) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile
PubChem CID6455870
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Namebenzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile
SMILESN#CCCn1ccnc1-c1ccccc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H11N3.C9H6O6/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,5-6,8,10H,4,9H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyGNLIGJLHRCFSDF-UHFFFAOYSA-N
XLogP3.24
TPSA153.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile (CID 6455870) is benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile is N#CCCn1ccnc1-c1ccccc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile?
The InChIKey is GNLIGJLHRCFSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3.C9H6O6/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,5-6,8,10H,4,9H2;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile?
benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile has a molecular weight of 407.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;3-(2-phenylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 6455870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).