1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid

C12H12N2O5 — CID 67255308

IUPAC1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid
SMILESCOCCn1cc(C(=O)O)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C12H12N2O5/c1-19-6-5-13-7-8(12(15)16)11-9(13)3-2-4-10(11)14(17)18/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyJHHNENPJAGRUFZ-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.89
Rot. Bonds5

About 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid

1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid (PubChem CID 67255308) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid
PubChem CID67255308
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid
SMILESCOCCn1cc(C(=O)O)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C12H12N2O5/c1-19-6-5-13-7-8(12(15)16)11-9(13)3-2-4-10(11)14(17)18/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyJHHNENPJAGRUFZ-UHFFFAOYSA-N
XLogP1.89
TPSA94.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
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

1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carboxylic acid
CID 67256324
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
[1-(2-methoxyethyl)indazol-3-yl]-(2-nitrophenyl)methanone
CID 170857621
5,6-dimethoxy-1-(2-methoxyethyl)indole-3-carboxylic acid
CID 66973768
5-amino-N-butyl-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxamide
CID 94947111
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
3-iodo-1-(2-methoxyethyl)-4-nitropyrrolo[2,3-b]pyridine
CID 146025571
1-cyclopropyl-5-nitro-4-oxoquinoline-3-carboxylic acid
CID 70458154
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
1-benzyl-4-methoxyindole-3-carboxylic acid
CID 23073203
2-[1-(2-methoxyethyl)-3-nitroindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897561

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid?
The IUPAC name of 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid (CID 67255308) is 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid is COCCn1cc(C(=O)O)c2c([N+](=O)[O-])cccc21.
What is the InChIKey of 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid?
The InChIKey is JHHNENPJAGRUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-19-6-5-13-7-8(12(15)16)11-9(13)3-2-4-10(11)14(17)18/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid?
1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid is sourced from PubChem (CID 67255308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).