methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate

C11H8N2O5 — CID 75412293

IUPACmethyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C11H8N2O5/c1-18-11(15)10(14)8-5-12-9-4-6(13(16)17)2-3-7(8)9/h2-5,12H,1H3
InChIKeyVUYFMQGRNINLTR-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.43
Rot. Bonds3

About methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate

methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate (PubChem CID 75412293) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
PubChem CID75412293
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Namemethyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C11H8N2O5/c1-18-11(15)10(14)8-5-12-9-4-6(13(16)17)2-3-7(8)9/h2-5,12H,1H3
InChIKeyVUYFMQGRNINLTR-UHFFFAOYSA-N
XLogP1.43
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
CID 10662398
methyl (6-nitro-1H-indol-3-yl) carbonate
CID 57207350
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954
(2-methylcyclopropyl)-(6-nitro-1H-indol-3-yl)methanone
CID 43308958
methyl 2-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetate
CID 11818094
(4,5-dimethylthiophen-2-yl)-(6-nitro-1H-indol-3-yl)methanone
CID 65237307
3,4,4-trimethyl-1-(6-nitro-1H-indol-3-yl)pentan-1-one
CID 63834645
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
(6-nitro-1H-indol-3-yl)-thiophen-2-ylmethanone
CID 43463851
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate (CID 75412293) is methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate?
The InChIKey is VUYFMQGRNINLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c1-18-11(15)10(14)8-5-12-9-4-6(13(16)17)2-3-7(8)9/h2-5,12H,1H3.
What are the key properties of methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate?
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate has a molecular weight of 248.19 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate is sourced from PubChem (CID 75412293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).