3-(2-nitroprop-1-enyl)-1-propylpyrrole

C10H14N2O2 — CID 77136048

IUPAC3-(2-nitroprop-1-enyl)-1-propylpyrrole
SMILESCCCn1ccc(C=C(C)[N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2/c1-3-5-11-6-4-10(8-11)7-9(2)12(13)14/h4,6-8H,3,5H2,1-2H3
InChIKeyHGDGHZFFYDAJLU-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.54
Rot. Bonds4

About 3-(2-nitroprop-1-enyl)-1-propylpyrrole

3-(2-nitroprop-1-enyl)-1-propylpyrrole (PubChem CID 77136048) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-(2-nitroprop-1-enyl)-1-propylpyrrole.

Molecular Properties

Compound Name3-(2-nitroprop-1-enyl)-1-propylpyrrole
PubChem CID77136048
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-(2-nitroprop-1-enyl)-1-propylpyrrole
SMILESCCCn1ccc(C=C(C)[N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2/c1-3-5-11-6-4-10(8-11)7-9(2)12(13)14/h4,6-8H,3,5H2,1-2H3
InChIKeyHGDGHZFFYDAJLU-UHFFFAOYSA-N
XLogP2.54
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(2-nitroprop-1-enyl)-1-propylpyrrole?
The IUPAC name of 3-(2-nitroprop-1-enyl)-1-propylpyrrole (CID 77136048) is 3-(2-nitroprop-1-enyl)-1-propylpyrrole.
What is the SMILES notation for 3-(2-nitroprop-1-enyl)-1-propylpyrrole?
The canonical SMILES for 3-(2-nitroprop-1-enyl)-1-propylpyrrole is CCCn1ccc(C=C(C)[N+](=O)[O-])c1.
What is the InChIKey of 3-(2-nitroprop-1-enyl)-1-propylpyrrole?
The InChIKey is HGDGHZFFYDAJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-3-5-11-6-4-10(8-11)7-9(2)12(13)14/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 3-(2-nitroprop-1-enyl)-1-propylpyrrole?
3-(2-nitroprop-1-enyl)-1-propylpyrrole has a molecular weight of 194.23 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroprop-1-enyl)-1-propylpyrrole is sourced from PubChem (CID 77136048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).