ethyl 2-(5-nitro-1H-indol-2-yl)acetate

C12H12N2O4 — CID 101024398

IUPACethyl 2-(5-nitro-1H-indol-2-yl)acetate
SMILESCCOC(=O)Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C12H12N2O4/c1-2-18-12(15)7-9-5-8-6-10(14(16)17)3-4-11(8)13-9/h3-6,13H,2,7H2,1H3
InChIKeyIZJFTWFMWRLHTJ-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.18
Rot. Bonds4

About ethyl 2-(5-nitro-1H-indol-2-yl)acetate

ethyl 2-(5-nitro-1H-indol-2-yl)acetate (PubChem CID 101024398) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is ethyl 2-(5-nitro-1H-indol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-nitro-1H-indol-2-yl)acetate
PubChem CID101024398
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameethyl 2-(5-nitro-1H-indol-2-yl)acetate
SMILESCCOC(=O)Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C12H12N2O4/c1-2-18-12(15)7-9-5-8-6-10(14(16)17)3-4-11(8)13-9/h3-6,13H,2,7H2,1H3
InChIKeyIZJFTWFMWRLHTJ-UHFFFAOYSA-N
XLogP2.18
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-nitro-2-propyl-1H-indole
CID 12026883
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite
CID 160883044
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 2-(6-nitro-4-oxochromen-2-yl)acetate
CID 20798386
ethyl 2-(5-nitro-1,2-benzothiazol-3-yl)acetate
CID 18314495
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid
CID 118322158
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
1-O-ethyl 4-O-[(2-fluoro-5-nitrophenyl)methyl] butanedioate
CID 91702423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-nitro-1H-indol-2-yl)acetate?
The IUPAC name of ethyl 2-(5-nitro-1H-indol-2-yl)acetate (CID 101024398) is ethyl 2-(5-nitro-1H-indol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-nitro-1H-indol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-nitro-1H-indol-2-yl)acetate is CCOC(=O)Cc1cc2cc([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of ethyl 2-(5-nitro-1H-indol-2-yl)acetate?
The InChIKey is IZJFTWFMWRLHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-18-12(15)7-9-5-8-6-10(14(16)17)3-4-11(8)13-9/h3-6,13H,2,7H2,1H3.
What are the key properties of ethyl 2-(5-nitro-1H-indol-2-yl)acetate?
ethyl 2-(5-nitro-1H-indol-2-yl)acetate has a molecular weight of 248.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-nitro-1H-indol-2-yl)acetate is sourced from PubChem (CID 101024398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).