carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)

C30H40N6O9Pd2-2 — CID 161085402

IUPACcarbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
SMILESCCO.COC(=O)c1cc(-c2c(C)noc2C)cc(N)c1N.COC(=O)c1cc(-c2c(C)noc2C)cc([N+](=O)[O-])c1N.[CH3-].[CH3-].[Pd].[Pd]
InChIInChI=1S/C13H13N3O5.C13H15N3O3.C2H6O.2CH3.2Pd/c1-6-11(7(2)21-15-6)8-4-9(13(17)20-3)12(14)10(5-8)16(18)19;1-6-11(7(2)19-16-6)8-4-9(13(17)18-3)12(15)10(14)5-8;1-2-3;;;;/h4-5H,14H2,1-3H3;4-5H,14-15H2,1-3H3;3H,2H2,1H3;2*1H3;;/q;;;2*-1;;
InChIKeyBRVDTQKIDKFPQJ-UHFFFAOYSA-N
MW841.52 g/mol
LogP5.04
Rot. Bonds5

About carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)

carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium) (PubChem CID 161085402) has the molecular formula C30H40N6O9Pd2-2 and a molecular weight of 841.52 g/mol. Its IUPAC name is carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium).

Molecular Properties

Compound Namecarbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
PubChem CID161085402
Molecular FormulaC30H40N6O9Pd2-2
Molecular Weight841.52 g/mol
Exact Mass840.09
IUPAC Namecarbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
SMILESCCO.COC(=O)c1cc(-c2c(C)noc2C)cc(N)c1N.COC(=O)c1cc(-c2c(C)noc2C)cc([N+](=O)[O-])c1N.[CH3-].[CH3-].[Pd].[Pd]
InChIInChI=1S/C13H13N3O5.C13H15N3O3.C2H6O.2CH3.2Pd/c1-6-11(7(2)21-15-6)8-4-9(13(17)20-3)12(14)10(5-8)16(18)19;1-6-11(7(2)19-16-6)8-4-9(13(17)18-3)12(15)10(14)5-8;1-2-3;;;;/h4-5H,14H2,1-3H3;4-5H,14-15H2,1-3H3;3H,2H2,1H3;2*1H3;;/q;;;2*-1;;
InChIKeyBRVDTQKIDKFPQJ-UHFFFAOYSA-N
XLogP5.04
TPSA246.09 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.52
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium) with MolForge

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Related Compounds

methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate
CID 123508949
methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
CID 137353790
1-[4-[[2-amino-4-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]methyl]piperidin-1-yl]ethanone;1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 159547116
2-bromo-4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methyl-6-nitroaniline
CID 121355017
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate
CID 147155433
3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid
CID 141423687
methyl 4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]cyclohexane-1-carboxylate
CID 142331175
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate
CID 157389032
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
ethyl 5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]-4-nitro-1-oxidopyridin-1-ium-2-carboxylate
CID 130320188
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781

Frequently Asked Questions

What is the IUPAC name of carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)?
The IUPAC name of carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium) (CID 161085402) is carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium).
What is the SMILES notation for carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)?
The canonical SMILES for carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium) is CCO.COC(=O)c1cc(-c2c(C)noc2C)cc(N)c1N.COC(=O)c1cc(-c2c(C)noc2C)cc([N+](=O)[O-])c1N.[CH3-].[CH3-].[Pd].[Pd].
What is the InChIKey of carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)?
The InChIKey is BRVDTQKIDKFPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5.C13H15N3O3.C2H6O.2CH3.2Pd/c1-6-11(7(2)21-15-6)8-4-9(13(17)20-3)12(14)10(5-8)16(18)19;1-6-11(7(2)19-16-6)8-4-9(13(17)18-3)12(15)10(14)5-8;1-2-3;;;;/h4-5H,14H2,1-3H3;4-5H,14-15H2,1-3H3;3H,2H2,1H3;2*1H3;;/q;;;2*-1;;.
What are the key properties of carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)?
carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium) has a molecular weight of 841.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium) is sourced from PubChem (CID 161085402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).