3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile

C13H9N3O3 — CID 138454450

IUPAC3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile
SMILESCC(=O)n1cc(C=C(C#N)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H9N3O3/c1-9(17)15-8-10(6-11(7-14)16(18)19)12-4-2-3-5-13(12)15/h2-6,8H,1H3
InChIKeyNLFLLIMQANAGFE-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.44
Rot. Bonds2

About 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile

3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile (PubChem CID 138454450) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile.

Molecular Properties

Compound Name3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile
PubChem CID138454450
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile
SMILESCC(=O)n1cc(C=C(C#N)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H9N3O3/c1-9(17)15-8-10(6-11(7-14)16(18)19)12-4-2-3-5-13(12)15/h2-6,8H,1H3
InChIKeyNLFLLIMQANAGFE-UHFFFAOYSA-N
XLogP2.44
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile?
The IUPAC name of 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile (CID 138454450) is 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile.
What is the SMILES notation for 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile?
The canonical SMILES for 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile is CC(=O)n1cc(C=C(C#N)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile?
The InChIKey is NLFLLIMQANAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c1-9(17)15-8-10(6-11(7-14)16(18)19)12-4-2-3-5-13(12)15/h2-6,8H,1H3.
What are the key properties of 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile?
3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile has a molecular weight of 255.23 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylindol-3-yl)-2-nitroprop-2-enenitrile is sourced from PubChem (CID 138454450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).