1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide

C13H11ClN2O2 — CID 87190263

IUPAC1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide
SMILESO=C(NC1CC1)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C13H11ClN2O2/c14-12-9-4-2-1-3-8(9)11(17)10(16-12)13(18)15-7-5-6-7/h1-4,7,17H,5-6H2,(H,15,18)
InChIKeyCVJPORKEMBQOOF-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.49
Rot. Bonds2

About 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide

1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide (PubChem CID 87190263) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide
PubChem CID87190263
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide
SMILESO=C(NC1CC1)c1nc(Cl)c2ccccc2c1O
InChIInChI=1S/C13H11ClN2O2/c14-12-9-4-2-1-3-8(9)11(17)10(16-12)13(18)15-7-5-6-7/h1-4,7,17H,5-6H2,(H,15,18)
InChIKeyCVJPORKEMBQOOF-UHFFFAOYSA-N
XLogP2.49
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide (CID 87190263) is 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide is O=C(NC1CC1)c1nc(Cl)c2ccccc2c1O.
What is the InChIKey of 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide?
The InChIKey is CVJPORKEMBQOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-12-9-4-2-1-3-8(9)11(17)10(16-12)13(18)15-7-5-6-7/h1-4,7,17H,5-6H2,(H,15,18).
What are the key properties of 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide?
1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide has a molecular weight of 262.70 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-cyclopropyl-4-hydroxyisoquinoline-3-carboxamide is sourced from PubChem (CID 87190263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).