1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone

C13H12N2O3 — CID 744373

IUPAC1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
SMILESCC(=O)n1cc(C=C(C)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H12N2O3/c1-9(15(17)18)7-11-8-14(10(2)16)13-6-4-3-5-12(11)13/h3-8H,1-2H3
InChIKeyUISGIULTTSNPKI-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.94
Rot. Bonds2

About 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone

1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone (PubChem CID 744373) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
PubChem CID744373
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
SMILESCC(=O)n1cc(C=C(C)[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C13H12N2O3/c1-9(15(17)18)7-11-8-14(10(2)16)13-6-4-3-5-12(11)13/h3-8H,1-2H3
InChIKeyUISGIULTTSNPKI-UHFFFAOYSA-N
XLogP2.94
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone?
The IUPAC name of 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone (CID 744373) is 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone is CC(=O)n1cc(C=C(C)[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone?
The InChIKey is UISGIULTTSNPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-9(15(17)18)7-11-8-14(10(2)16)13-6-4-3-5-12(11)13/h3-8H,1-2H3.
What are the key properties of 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone?
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone has a molecular weight of 244.25 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone is sourced from PubChem (CID 744373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).