4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate

C14H10CeN3O13 — CID 175212946

IUPAC4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3]
InChIInChI=1S/C14H10O4.Ce.3NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;;3*2-1(3)4/h1-8H,(H,15,16)(H,17,18);;;;/q;+3;3*-1
InChIKeySBRDGKSKNVAEFB-UHFFFAOYSA-N
MW568.36 g/mol
LogP2.03
Rot. Bonds3

About 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate

4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate (PubChem CID 175212946) has the molecular formula C14H10CeN3O13 and a molecular weight of 568.36 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate.

Molecular Properties

Compound Name4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
PubChem CID175212946
Molecular FormulaC14H10CeN3O13
Molecular Weight568.36 g/mol
Exact Mass567.93
IUPAC Name4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
SMILESO=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3]
InChIInChI=1S/C14H10O4.Ce.3NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;;3*2-1(3)4/h1-8H,(H,15,16)(H,17,18);;;;/q;+3;3*-1
InChIKeySBRDGKSKNVAEFB-UHFFFAOYSA-N
XLogP2.03
TPSA273.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

sodium;benzoic acid;nitrate
CID 157126281
4-[4-bis[4-(4-carboxyphenyl)phenyl]phosphanylphenyl]benzoic acid
CID 162398820
terephthalic acid
CID 160582437
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
4-(2,6-dinitrophenyl)benzoic acid
CID 150181338
sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
CID 173045180
4-(4-carboxyphenyl)-2,3-dinitrobenzoic acid
CID 141376234
cesium;hydride;4-nitrobenzoic acid
CID 174438488
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate?
The IUPAC name of 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate (CID 175212946) is 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate.
What is the SMILES notation for 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate?
The canonical SMILES for 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate is O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3].
What is the InChIKey of 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate?
The InChIKey is SBRDGKSKNVAEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O4.Ce.3NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;;3*2-1(3)4/h1-8H,(H,15,16)(H,17,18);;;;/q;+3;3*-1.
What are the key properties of 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate?
4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate has a molecular weight of 568.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate is sourced from PubChem (CID 175212946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).