potassium 2-nitro-6-propoxycarbonylbenzoate

C11H10KNO6 — CID 139673957

IUPACpotassium 2-nitro-6-propoxycarbonylbenzoate
SMILESCCCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-].[K+]
InChIInChI=1S/C11H11NO6.K/c1-2-6-18-11(15)7-4-3-5-8(12(16)17)9(7)10(13)14;/h3-5H,2,6H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyQNPIZLRBZOMSLK-UHFFFAOYSA-M
MW291.30 g/mol
LogP-2.47
Rot. Bonds5

About potassium 2-nitro-6-propoxycarbonylbenzoate

potassium 2-nitro-6-propoxycarbonylbenzoate (PubChem CID 139673957) has the molecular formula C11H10KNO6 and a molecular weight of 291.30 g/mol. Its IUPAC name is potassium 2-nitro-6-propoxycarbonylbenzoate.

Molecular Properties

Compound Namepotassium 2-nitro-6-propoxycarbonylbenzoate
PubChem CID139673957
Molecular FormulaC11H10KNO6
Molecular Weight291.30 g/mol
Exact Mass291.01
IUPAC Namepotassium 2-nitro-6-propoxycarbonylbenzoate
SMILESCCCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-].[K+]
InChIInChI=1S/C11H11NO6.K/c1-2-6-18-11(15)7-4-3-5-8(12(16)17)9(7)10(13)14;/h3-5H,2,6H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyQNPIZLRBZOMSLK-UHFFFAOYSA-M
XLogP-2.47
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 5-2.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

propyl 2-methyl-6-nitrobenzoate
CID 43416519
2-propoxyethyl 2-chloro-3-nitrobenzoate
CID 112580715
2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
2-O-[(4-methyl-3,5-dinitrophenyl)methyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 91720665
potassium 2-amino-6-nitrobenzoate
CID 71764475
methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
CID 117451167
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939

Frequently Asked Questions

What is the IUPAC name of potassium 2-nitro-6-propoxycarbonylbenzoate?
The IUPAC name of potassium 2-nitro-6-propoxycarbonylbenzoate (CID 139673957) is potassium 2-nitro-6-propoxycarbonylbenzoate.
What is the SMILES notation for potassium 2-nitro-6-propoxycarbonylbenzoate?
The canonical SMILES for potassium 2-nitro-6-propoxycarbonylbenzoate is CCCOC(=O)c1cccc([N+](=O)[O-])c1C(=O)[O-].[K+].
What is the InChIKey of potassium 2-nitro-6-propoxycarbonylbenzoate?
The InChIKey is QNPIZLRBZOMSLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO6.K/c1-2-6-18-11(15)7-4-3-5-8(12(16)17)9(7)10(13)14;/h3-5H,2,6H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of potassium 2-nitro-6-propoxycarbonylbenzoate?
potassium 2-nitro-6-propoxycarbonylbenzoate has a molecular weight of 291.30 g/mol, XLogP of -2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-nitro-6-propoxycarbonylbenzoate is sourced from PubChem (CID 139673957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).