ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate

C12H11ClN2O4 — CID 69142291

IUPACethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
SMILESCCOC(=O)c1c(Cl)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C12H11ClN2O4/c1-3-19-12(16)11-10(13)8-6-7(15(17)18)4-5-9(8)14(11)2/h4-6H,3H2,1-2H3
InChIKeyKZHQZJJVLKFYGL-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.92
Rot. Bonds3

About ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate

ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate (PubChem CID 69142291) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
PubChem CID69142291
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Nameethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
SMILESCCOC(=O)c1c(Cl)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C12H11ClN2O4/c1-3-19-12(16)11-10(13)8-6-7(15(17)18)4-5-9(8)14(11)2/h4-6H,3H2,1-2H3
InChIKeyKZHQZJJVLKFYGL-UHFFFAOYSA-N
XLogP2.92
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-methyl-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-5-nitroindole-2-carboxylate
CID 2812064
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
CID 154721985
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
CID 137098983
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
3-(2-fluorophenyl)-1-methyl-5-nitroindole-2-carboxamide
CID 154386165
ethyl 4-butyl-6-nitronaphthalene-2-carboxylate
CID 12002574
ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-ethyl-5-nitroindole-2-carboxylic acid
CID 155988662
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-ethyl-6-nitroquinazoline-4-carboxylate
CID 139673192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate?
The IUPAC name of ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate (CID 69142291) is ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate is CCOC(=O)c1c(Cl)c2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate?
The InChIKey is KZHQZJJVLKFYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-3-19-12(16)11-10(13)8-6-7(15(17)18)4-5-9(8)14(11)2/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate?
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate has a molecular weight of 282.68 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate is sourced from PubChem (CID 69142291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).