3-fluoro-2-isocyanato-1H-pyrrole

C5H3FN2O — CID 141259318

IUPAC3-fluoro-2-isocyanato-1H-pyrrole
SMILESO=C=Nc1[nH]ccc1F
InChIInChI=1S/C5H3FN2O/c6-4-1-2-7-5(4)8-3-9/h1-2,7H
InChIKeyYXHMPVYAIQRXAS-UHFFFAOYSA-N
MW126.09 g/mol
LogP1.12
Rot. Bonds1

About 3-fluoro-2-isocyanato-1H-pyrrole

3-fluoro-2-isocyanato-1H-pyrrole (PubChem CID 141259318) has the molecular formula C5H3FN2O and a molecular weight of 126.09 g/mol. Its IUPAC name is 3-fluoro-2-isocyanato-1H-pyrrole.

Molecular Properties

Compound Name3-fluoro-2-isocyanato-1H-pyrrole
PubChem CID141259318
Molecular FormulaC5H3FN2O
Molecular Weight126.09 g/mol
Exact Mass126.02
IUPAC Name3-fluoro-2-isocyanato-1H-pyrrole
SMILESO=C=Nc1[nH]ccc1F
InChIInChI=1S/C5H3FN2O/c6-4-1-2-7-5(4)8-3-9/h1-2,7H
InChIKeyYXHMPVYAIQRXAS-UHFFFAOYSA-N
XLogP1.12
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.09
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-Nitropyrrole
CID 96706
2-Aminopyrrole
CID 5324781
1H-pyrrolo[2,3-d]pyrimidin-2(3H)-one
CID 24888096
2-Dimethylaminopyrrole
CID 15826366
N-Methyl-1H-pyrrol-2-amine
CID 17805735
Aziridinylazole
CID 20447273
2-Amino-1H-pyrrole-3-carbonitrile
CID 22499132
Azolyl isocyanate
CID 23062270
Hydroxyiminopyrrole
CID 23371254
N-(1H-pyrrol-2-yl)formamide
CID 54492709
1H-pyrrol-2-ylcyanamide
CID 57061971
1H-pyrrol-2-ylcarbamic acid
CID 57129797

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-isocyanato-1H-pyrrole?
The IUPAC name of 3-fluoro-2-isocyanato-1H-pyrrole (CID 141259318) is 3-fluoro-2-isocyanato-1H-pyrrole.
What is the SMILES notation for 3-fluoro-2-isocyanato-1H-pyrrole?
The canonical SMILES for 3-fluoro-2-isocyanato-1H-pyrrole is O=C=Nc1[nH]ccc1F.
What is the InChIKey of 3-fluoro-2-isocyanato-1H-pyrrole?
The InChIKey is YXHMPVYAIQRXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3FN2O/c6-4-1-2-7-5(4)8-3-9/h1-2,7H.
What are the key properties of 3-fluoro-2-isocyanato-1H-pyrrole?
3-fluoro-2-isocyanato-1H-pyrrole has a molecular weight of 126.09 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-isocyanato-1H-pyrrole is sourced from PubChem (CID 141259318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).