lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate

C12H7LiN2O6 — CID 70545414

IUPAClithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C(O)c1cccc(-n2c(=O)cc(C(=O)[O-])[nH]c2=O)c1.[Li+]
InChIInChI=1S/C12H8N2O6.Li/c15-9-5-8(11(18)19)13-12(20)14(9)7-3-1-2-6(4-7)10(16)17;/h1-5H,(H,13,20)(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyVMGACTUHTKWOOM-UHFFFAOYSA-M
MW282.14 g/mol
LogP-4.41
Rot. Bonds3

About lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate

lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 70545414) has the molecular formula C12H7LiN2O6 and a molecular weight of 282.14 g/mol. Its IUPAC name is lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namelithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID70545414
Molecular FormulaC12H7LiN2O6
Molecular Weight282.14 g/mol
Exact Mass282.05
IUPAC Namelithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C(O)c1cccc(-n2c(=O)cc(C(=O)[O-])[nH]c2=O)c1.[Li+]
InChIInChI=1S/C12H8N2O6.Li/c15-9-5-8(11(18)19)13-12(20)14(9)7-3-1-2-6(4-7)10(16)17;/h1-5H,(H,13,20)(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyVMGACTUHTKWOOM-UHFFFAOYSA-M
XLogP-4.41
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 5-4.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)benzoic acid
CID 82513951
3-(2,5-dihydroxypyrrol-1-yl)benzoic acid
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3-(2,4-dioxopyrimidin-1-yl)benzoic acid
CID 83487310
3-[5-(3-aminopropyl)-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
CID 54268070
3-[3-(2-chloroacetyl)phenyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 19009607
3-(3-chlorophenyl)-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 16774187
sodium 3-carboxybenzoate
CID 23668865
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
calcium;3-carboxybenzoate;hydroxide
CID 140685957
3-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 61069830
3-[5-[3-[carbamimidoyl(nitro)amino]propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]benzoic acid
CID 57288153
CID 175726263
CID 175726263

Frequently Asked Questions

What is the IUPAC name of lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 70545414) is lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate is O=C(O)c1cccc(-n2c(=O)cc(C(=O)[O-])[nH]c2=O)c1.[Li+].
What is the InChIKey of lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is VMGACTUHTKWOOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8N2O6.Li/c15-9-5-8(11(18)19)13-12(20)14(9)7-3-1-2-6(4-7)10(16)17;/h1-5H,(H,13,20)(H,16,17)(H,18,19);/q;+1/p-1.
What are the key properties of lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate?
lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 282.14 g/mol, XLogP of -4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-(3-carboxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 70545414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).