1-(5-isocyano-1H-pyrrol-2-yl)ethanone

C7H6N2O — CID 58486571

IUPAC1-(5-isocyano-1H-pyrrol-2-yl)ethanone
SMILES[C-]#[N+]c1ccc(C(C)=O)[nH]1
InChIInChI=1S/C7H6N2O/c1-5(10)6-3-4-7(8-2)9-6/h3-4,9H,1H3
InChIKeyDDUSQDYOCCEVMZ-UHFFFAOYSA-N
MW134.14 g/mol
LogP1.77
Rot. Bonds1

About 1-(5-isocyano-1H-pyrrol-2-yl)ethanone

1-(5-isocyano-1H-pyrrol-2-yl)ethanone (PubChem CID 58486571) has the molecular formula C7H6N2O and a molecular weight of 134.14 g/mol. Its IUPAC name is 1-(5-isocyano-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-isocyano-1H-pyrrol-2-yl)ethanone
PubChem CID58486571
Molecular FormulaC7H6N2O
Molecular Weight134.14 g/mol
Exact Mass134.05
IUPAC Name1-(5-isocyano-1H-pyrrol-2-yl)ethanone
SMILES[C-]#[N+]c1ccc(C(C)=O)[nH]1
InChIInChI=1S/C7H6N2O/c1-5(10)6-3-4-7(8-2)9-6/h3-4,9H,1H3
InChIKeyDDUSQDYOCCEVMZ-UHFFFAOYSA-N
XLogP1.77
TPSA37.22 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.14
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyano-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-(5-isocyano-1H-pyrrol-2-yl)ethanone (CID 58486571) is 1-(5-isocyano-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-(5-isocyano-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-(5-isocyano-1H-pyrrol-2-yl)ethanone is [C-]#[N+]c1ccc(C(C)=O)[nH]1.
What is the InChIKey of 1-(5-isocyano-1H-pyrrol-2-yl)ethanone?
The InChIKey is DDUSQDYOCCEVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O/c1-5(10)6-3-4-7(8-2)9-6/h3-4,9H,1H3.
What are the key properties of 1-(5-isocyano-1H-pyrrol-2-yl)ethanone?
1-(5-isocyano-1H-pyrrol-2-yl)ethanone has a molecular weight of 134.14 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyano-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 58486571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).