3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate

C13H12N3O7- — CID 7337924

IUPAC3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate
SMILESCCOC(=O)c1c(C)n(C)c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c12
InChIInChI=1S/C13H13N3O7/c1-4-23-13(18)9-6(2)14(3)7-5-8(15(19)20)12(17)11(10(7)9)16(21)22/h5,17H,4H2,1-3H3/p-1
InChIKeyPBNUPOARCGPMPA-UHFFFAOYSA-M
MW322.25 g/mol
LogP1.55
Rot. Bonds4

About 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate

3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate (PubChem CID 7337924) has the molecular formula C13H12N3O7- and a molecular weight of 322.25 g/mol. Its IUPAC name is 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate.

Molecular Properties

Compound Name3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate
PubChem CID7337924
Molecular FormulaC13H12N3O7-
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Name3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate
SMILESCCOC(=O)c1c(C)n(C)c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c12
InChIInChI=1S/C13H13N3O7/c1-4-23-13(18)9-6(2)14(3)7-5-8(15(19)20)12(17)11(10(7)9)16(21)22/h5,17H,4H2,1-3H3/p-1
InChIKeyPBNUPOARCGPMPA-UHFFFAOYSA-M
XLogP1.55
TPSA140.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 5-methyl-4-nitro-1-propylpyrrole-2-carboxylate
CID 852010
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 1-(4-methyl-2-nitrophenyl)pyrrole-2-carboxylate
CID 170872126
diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
ethyl 2,3-dimethylbenzo[e]indole-1-carboxylate
CID 170074129
ethyl 1,3,5-trimethyl-4-[(2-nitrophenyl)carbamoyl]pyrrole-2-carboxylate
CID 43953979
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
ethyl 2,5-dimethyl-4-nitro-1H-pyrrole-3-carboxylate
CID 11564738
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
2-amino-3-(6-amino-1,2-dimethyl-4-nitroindol-3-yl)propanoic acid
CID 122473822

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate?
The IUPAC name of 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate (CID 7337924) is 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate.
What is the SMILES notation for 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate?
The canonical SMILES for 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate is CCOC(=O)c1c(C)n(C)c2cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c12.
What is the InChIKey of 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate?
The InChIKey is PBNUPOARCGPMPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N3O7/c1-4-23-13(18)9-6(2)14(3)7-5-8(15(19)20)12(17)11(10(7)9)16(21)22/h5,17H,4H2,1-3H3/p-1.
What are the key properties of 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate?
3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate has a molecular weight of 322.25 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-1,2-dimethyl-4,6-dinitroindol-5-olate is sourced from PubChem (CID 7337924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).