5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)

C14H12N3O7Rb — CID 156812743

IUPAC5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)
SMILESCOC(=O)c1ccc(Cn2ncc([N+](=O)[O-])c2C(=O)OC)c([O-])c1.[Rb+]
InChIInChI=1S/C14H13N3O7.Rb/c1-23-13(19)8-3-4-9(11(18)5-8)7-16-12(14(20)24-2)10(6-15-16)17(21)22;/h3-6,18H,7H2,1-2H3;/q;+1/p-1
InChIKeyJABPZFDPHCELIA-UHFFFAOYSA-M
MW419.73 g/mol
LogP-2.51
Rot. Bonds5

About 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)

5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+) (PubChem CID 156812743) has the molecular formula C14H12N3O7Rb and a molecular weight of 419.73 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+).

Molecular Properties

Compound Name5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)
PubChem CID156812743
Molecular FormulaC14H12N3O7Rb
Molecular Weight419.73 g/mol
Exact Mass418.98
IUPAC Name5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)
SMILESCOC(=O)c1ccc(Cn2ncc([N+](=O)[O-])c2C(=O)OC)c([O-])c1.[Rb+]
InChIInChI=1S/C14H13N3O7.Rb/c1-23-13(19)8-3-4-9(11(18)5-8)7-16-12(14(20)24-2)10(6-15-16)17(21)22;/h3-6,18H,7H2,1-2H3;/q;+1/p-1
InChIKeyJABPZFDPHCELIA-UHFFFAOYSA-M
XLogP-2.51
TPSA136.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.73
LogP ≤ 5-2.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+) with MolForge

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Related Compounds

methyl 1-[(4-methoxycarbonylbenzene-6-id-1-yl)methyl]-4-nitropyrazole-5-carboxylate;rubidium(1+)
CID 156813265
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 4-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]benzoate
CID 748650
methyl 4-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzoate
CID 115512525
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]-4-nitropyrazole-5-carboxylate
CID 162731209
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
ethyl 1-(cyclopropylmethyl)-4-nitropyrazole-5-carboxylate
CID 70097090
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
CID 18946688
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)?
The IUPAC name of 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+) (CID 156812743) is 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+).
What is the SMILES notation for 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)?
The canonical SMILES for 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+) is COC(=O)c1ccc(Cn2ncc([N+](=O)[O-])c2C(=O)OC)c([O-])c1.[Rb+].
What is the InChIKey of 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)?
The InChIKey is JABPZFDPHCELIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3O7.Rb/c1-23-13(19)8-3-4-9(11(18)5-8)7-16-12(14(20)24-2)10(6-15-16)17(21)22;/h3-6,18H,7H2,1-2H3;/q;+1/p-1.
What are the key properties of 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+)?
5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+) has a molecular weight of 419.73 g/mol, XLogP of -2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-[(5-methoxycarbonyl-4-nitropyrazol-1-yl)methyl]phenolate;rubidium(1+) is sourced from PubChem (CID 156812743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).