isoquinolin-1-ylurea

C10H9N3O — CID 21242830

IUPACisoquinolin-1-ylurea
SMILESNC(=O)Nc1nccc2ccccc12
InChIInChI=1S/C10H9N3O/c11-10(14)13-9-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H3,11,12,13,14)
InChIKeyYWHRBUBTSOZSNL-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.73
Rot. Bonds1

About isoquinolin-1-ylurea

isoquinolin-1-ylurea (PubChem CID 21242830) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is isoquinolin-1-ylurea.

Molecular Properties

Compound Nameisoquinolin-1-ylurea
PubChem CID21242830
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Nameisoquinolin-1-ylurea
SMILESNC(=O)Nc1nccc2ccccc12
InChIInChI=1S/C10H9N3O/c11-10(14)13-9-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H3,11,12,13,14)
InChIKeyYWHRBUBTSOZSNL-UHFFFAOYSA-N
XLogP1.73
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-ylurea?
The IUPAC name of isoquinolin-1-ylurea (CID 21242830) is isoquinolin-1-ylurea.
What is the SMILES notation for isoquinolin-1-ylurea?
The canonical SMILES for isoquinolin-1-ylurea is NC(=O)Nc1nccc2ccccc12.
What is the InChIKey of isoquinolin-1-ylurea?
The InChIKey is YWHRBUBTSOZSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c11-10(14)13-9-8-4-2-1-3-7(8)5-6-12-9/h1-6H,(H3,11,12,13,14).
What are the key properties of isoquinolin-1-ylurea?
isoquinolin-1-ylurea has a molecular weight of 187.20 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-ylurea is sourced from PubChem (CID 21242830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).