bis(4-nitrophthalic acid);zirconium

C16H10N2O12Zr — CID 5176883

IUPACbis(4-nitrophthalic acid);zirconium
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O.O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O.[Zr]
InChIInChI=1S/2C8H5NO6.Zr/c2*10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13;/h2*1-3H,(H,10,11)(H,12,13);
InChIKeyRYCWSCXSKVPFIM-UHFFFAOYSA-N
MW513.48 g/mol
LogP1.98
Rot. Bonds6

About bis(4-nitrophthalic acid);zirconium

bis(4-nitrophthalic acid);zirconium (PubChem CID 5176883) has the molecular formula C16H10N2O12Zr and a molecular weight of 513.48 g/mol. Its IUPAC name is bis(4-nitrophthalic acid);zirconium.

Molecular Properties

Compound Namebis(4-nitrophthalic acid);zirconium
PubChem CID5176883
Molecular FormulaC16H10N2O12Zr
Molecular Weight513.48 g/mol
Exact Mass511.93
IUPAC Namebis(4-nitrophthalic acid);zirconium
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O.O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O.[Zr]
InChIInChI=1S/2C8H5NO6.Zr/c2*10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13;/h2*1-3H,(H,10,11)(H,12,13);
InChIKeyRYCWSCXSKVPFIM-UHFFFAOYSA-N
XLogP1.98
TPSA235.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.48
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
CID 161054765
CID 161054765
2-iodo-5-nitrobenzoic acid
CID 3848745
2-cyano-4-nitrobenzoic acid
CID 14468708
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
CID 110839554

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophthalic acid);zirconium?
The IUPAC name of bis(4-nitrophthalic acid);zirconium (CID 5176883) is bis(4-nitrophthalic acid);zirconium.
What is the SMILES notation for bis(4-nitrophthalic acid);zirconium?
The canonical SMILES for bis(4-nitrophthalic acid);zirconium is O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O.O=C(O)c1ccc([N+](=O)[O-])cc1C(=O)O.[Zr].
What is the InChIKey of bis(4-nitrophthalic acid);zirconium?
The InChIKey is RYCWSCXSKVPFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H5NO6.Zr/c2*10-7(11)5-2-1-4(9(14)15)3-6(5)8(12)13;/h2*1-3H,(H,10,11)(H,12,13);.
What are the key properties of bis(4-nitrophthalic acid);zirconium?
bis(4-nitrophthalic acid);zirconium has a molecular weight of 513.48 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophthalic acid);zirconium is sourced from PubChem (CID 5176883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).