1-ethyl-3-isocyanatopyrrole

C7H8N2O — CID 45087656

IUPAC1-ethyl-3-isocyanatopyrrole
SMILESCCn1ccc(N=C=O)c1
InChIInChI=1S/C7H8N2O/c1-2-9-4-3-7(5-9)8-6-10/h3-5H,2H2,1H3
InChIKeyCHFWXJLYOYUIDV-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.48
Rot. Bonds2

About 1-ethyl-3-isocyanatopyrrole

1-ethyl-3-isocyanatopyrrole (PubChem CID 45087656) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-ethyl-3-isocyanatopyrrole.

Molecular Properties

Compound Name1-ethyl-3-isocyanatopyrrole
PubChem CID45087656
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-ethyl-3-isocyanatopyrrole
SMILESCCn1ccc(N=C=O)c1
InChIInChI=1S/C7H8N2O/c1-2-9-4-3-7(5-9)8-6-10/h3-5H,2H2,1H3
InChIKeyCHFWXJLYOYUIDV-UHFFFAOYSA-N
XLogP1.48
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-isocyanatopyrrole?
The IUPAC name of 1-ethyl-3-isocyanatopyrrole (CID 45087656) is 1-ethyl-3-isocyanatopyrrole.
What is the SMILES notation for 1-ethyl-3-isocyanatopyrrole?
The canonical SMILES for 1-ethyl-3-isocyanatopyrrole is CCn1ccc(N=C=O)c1.
What is the InChIKey of 1-ethyl-3-isocyanatopyrrole?
The InChIKey is CHFWXJLYOYUIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-2-9-4-3-7(5-9)8-6-10/h3-5H,2H2,1H3.
What are the key properties of 1-ethyl-3-isocyanatopyrrole?
1-ethyl-3-isocyanatopyrrole has a molecular weight of 136.15 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-isocyanatopyrrole is sourced from PubChem (CID 45087656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).