[3-(cyanomethyl)-4-nitroindol-1-yl] acetate

C12H9N3O4 — CID 68570837

IUPAC[3-(cyanomethyl)-4-nitroindol-1-yl] acetate
SMILESCC(=O)On1cc(CC#N)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C12H9N3O4/c1-8(16)19-14-7-9(5-6-13)12-10(14)3-2-4-11(12)15(17)18/h2-4,7H,5H2,1H3
InChIKeyXCCGPKCULDTTKI-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.59
Rot. Bonds3

About [3-(cyanomethyl)-4-nitroindol-1-yl] acetate

[3-(cyanomethyl)-4-nitroindol-1-yl] acetate (PubChem CID 68570837) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-nitroindol-1-yl] acetate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-nitroindol-1-yl] acetate
PubChem CID68570837
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name[3-(cyanomethyl)-4-nitroindol-1-yl] acetate
SMILESCC(=O)On1cc(CC#N)c2c([N+](=O)[O-])cccc21
InChIInChI=1S/C12H9N3O4/c1-8(16)19-14-7-9(5-6-13)12-10(14)3-2-4-11(12)15(17)18/h2-4,7H,5H2,1H3
InChIKeyXCCGPKCULDTTKI-UHFFFAOYSA-N
XLogP1.59
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(cyanomethyl)-4-nitroindol-1-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(cyanomethyl)-4-fluoroindole-1-carboxylate
CID 13499083
1-(2-methoxyethyl)-4-nitroindole-3-carboxylic acid
CID 67255308
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
CID 53447012
2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
CID 57426202
ethyl 4-nitro-3-oxo-2H-indazole-1-carboxylate
CID 19805529
CID 160738129
CID 160738129
ethyl 2-(3-bromo-4-nitroindazol-1-yl)acetate
CID 67261176
2-[2-(2-nitrophenyl)-1,3-benzothiazol-7-yl]acetonitrile
CID 174379822
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
4-chloro-3-(cyanomethyl)indole-1-carboxylic acid
CID 22262936

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-nitroindol-1-yl] acetate?
The IUPAC name of [3-(cyanomethyl)-4-nitroindol-1-yl] acetate (CID 68570837) is [3-(cyanomethyl)-4-nitroindol-1-yl] acetate.
What is the SMILES notation for [3-(cyanomethyl)-4-nitroindol-1-yl] acetate?
The canonical SMILES for [3-(cyanomethyl)-4-nitroindol-1-yl] acetate is CC(=O)On1cc(CC#N)c2c([N+](=O)[O-])cccc21.
What is the InChIKey of [3-(cyanomethyl)-4-nitroindol-1-yl] acetate?
The InChIKey is XCCGPKCULDTTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c1-8(16)19-14-7-9(5-6-13)12-10(14)3-2-4-11(12)15(17)18/h2-4,7H,5H2,1H3.
What are the key properties of [3-(cyanomethyl)-4-nitroindol-1-yl] acetate?
[3-(cyanomethyl)-4-nitroindol-1-yl] acetate has a molecular weight of 259.22 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-nitroindol-1-yl] acetate is sourced from PubChem (CID 68570837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).