3-isocyanato-1-methylpyrrolo[2,3-b]pyridine

C9H7N3O — CID 83914634

IUPAC3-isocyanato-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(N=C=O)c2cccnc21
InChIInChI=1S/C9H7N3O/c1-12-5-8(11-6-13)7-3-2-4-10-9(7)12/h2-5H,1H3
InChIKeyGUPJFKMZIKQHNS-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.54
Rot. Bonds1

About 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine

3-isocyanato-1-methylpyrrolo[2,3-b]pyridine (PubChem CID 83914634) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-isocyanato-1-methylpyrrolo[2,3-b]pyridine
PubChem CID83914634
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name3-isocyanato-1-methylpyrrolo[2,3-b]pyridine
SMILESCn1cc(N=C=O)c2cccnc21
InChIInChI=1S/C9H7N3O/c1-12-5-8(11-6-13)7-3-2-4-10-9(7)12/h2-5H,1H3
InChIKeyGUPJFKMZIKQHNS-UHFFFAOYSA-N
XLogP1.54
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine?
The IUPAC name of 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine (CID 83914634) is 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine is Cn1cc(N=C=O)c2cccnc21.
What is the InChIKey of 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine?
The InChIKey is GUPJFKMZIKQHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c1-12-5-8(11-6-13)7-3-2-4-10-9(7)12/h2-5H,1H3.
What are the key properties of 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine?
3-isocyanato-1-methylpyrrolo[2,3-b]pyridine has a molecular weight of 173.17 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-methylpyrrolo[2,3-b]pyridine is sourced from PubChem (CID 83914634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).