1-nitro-1-pyrrol-1-ylethanol

C6H8N2O3 — CID 178071020

IUPAC1-nitro-1-pyrrol-1-ylethanol
SMILESCC(O)(n1cccc1)[N+](=O)[O-]
InChIInChI=1S/C6H8N2O3/c1-6(9,8(10)11)7-4-2-3-5-7/h2-5,9H,1H3
InChIKeyQAYPXODBKNXFLR-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.39
Rot. Bonds2

About 1-nitro-1-pyrrol-1-ylethanol

1-nitro-1-pyrrol-1-ylethanol (PubChem CID 178071020) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 1-nitro-1-pyrrol-1-ylethanol.

Molecular Properties

Compound Name1-nitro-1-pyrrol-1-ylethanol
PubChem CID178071020
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name1-nitro-1-pyrrol-1-ylethanol
SMILESCC(O)(n1cccc1)[N+](=O)[O-]
InChIInChI=1S/C6H8N2O3/c1-6(9,8(10)11)7-4-2-3-5-7/h2-5,9H,1H3
InChIKeyQAYPXODBKNXFLR-UHFFFAOYSA-N
XLogP0.39
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-nitro-1-pyrrol-1-ylethanol?
The IUPAC name of 1-nitro-1-pyrrol-1-ylethanol (CID 178071020) is 1-nitro-1-pyrrol-1-ylethanol.
What is the SMILES notation for 1-nitro-1-pyrrol-1-ylethanol?
The canonical SMILES for 1-nitro-1-pyrrol-1-ylethanol is CC(O)(n1cccc1)[N+](=O)[O-].
What is the InChIKey of 1-nitro-1-pyrrol-1-ylethanol?
The InChIKey is QAYPXODBKNXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-6(9,8(10)11)7-4-2-3-5-7/h2-5,9H,1H3.
What are the key properties of 1-nitro-1-pyrrol-1-ylethanol?
1-nitro-1-pyrrol-1-ylethanol has a molecular weight of 156.14 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-1-pyrrol-1-ylethanol is sourced from PubChem (CID 178071020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).