benzene-1,3-dicarboxylic acid;zinc;nitrite

C8H6NO6Zn- — CID 175401016

IUPACbenzene-1,3-dicarboxylic acid;zinc;nitrite
SMILESO=C(O)c1cccc(C(=O)O)c1.O=N[O-].[Zn]
InChIInChI=1S/C8H6O4.HNO2.Zn/c9-7(10)5-2-1-3-6(4-5)8(11)12;2-1-3;/h1-4H,(H,9,10)(H,11,12);(H,2,3);/p-1
InChIKeyZPNQULVILQFFNI-UHFFFAOYSA-M
MW277.53 g/mol
LogP1.33
Rot. Bonds2

About benzene-1,3-dicarboxylic acid;zinc;nitrite

benzene-1,3-dicarboxylic acid;zinc;nitrite (PubChem CID 175401016) has the molecular formula C8H6NO6Zn- and a molecular weight of 277.53 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;zinc;nitrite.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;zinc;nitrite
PubChem CID175401016
Molecular FormulaC8H6NO6Zn-
Molecular Weight277.53 g/mol
Exact Mass275.95
IUPAC Namebenzene-1,3-dicarboxylic acid;zinc;nitrite
SMILESO=C(O)c1cccc(C(=O)O)c1.O=N[O-].[Zn]
InChIInChI=1S/C8H6O4.HNO2.Zn/c9-7(10)5-2-1-3-6(4-5)8(11)12;2-1-3;/h1-4H,(H,9,10)(H,11,12);(H,2,3);/p-1
InChIKeyZPNQULVILQFFNI-UHFFFAOYSA-M
XLogP1.33
TPSA127.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.53
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;zinc;nitrite?
The IUPAC name of benzene-1,3-dicarboxylic acid;zinc;nitrite (CID 175401016) is benzene-1,3-dicarboxylic acid;zinc;nitrite.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;zinc;nitrite?
The canonical SMILES for benzene-1,3-dicarboxylic acid;zinc;nitrite is O=C(O)c1cccc(C(=O)O)c1.O=N[O-].[Zn].
What is the InChIKey of benzene-1,3-dicarboxylic acid;zinc;nitrite?
The InChIKey is ZPNQULVILQFFNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O4.HNO2.Zn/c9-7(10)5-2-1-3-6(4-5)8(11)12;2-1-3;/h1-4H,(H,9,10)(H,11,12);(H,2,3);/p-1.
What are the key properties of benzene-1,3-dicarboxylic acid;zinc;nitrite?
benzene-1,3-dicarboxylic acid;zinc;nitrite has a molecular weight of 277.53 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;zinc;nitrite is sourced from PubChem (CID 175401016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).