4-chloro-N-methylisoquinoline-1-carboxamide

C11H9ClN2O — CID 119082800

IUPAC4-chloro-N-methylisoquinoline-1-carboxamide
SMILESCNC(=O)c1ncc(Cl)c2ccccc12
InChIInChI=1S/C11H9ClN2O/c1-13-11(15)10-8-5-3-2-4-7(8)9(12)6-14-10/h2-6H,1H3,(H,13,15)
InChIKeyBGXIUHXMVAZXHV-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.25
Rot. Bonds1

About 4-chloro-N-methylisoquinoline-1-carboxamide

4-chloro-N-methylisoquinoline-1-carboxamide (PubChem CID 119082800) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 4-chloro-N-methylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-methylisoquinoline-1-carboxamide
PubChem CID119082800
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name4-chloro-N-methylisoquinoline-1-carboxamide
SMILESCNC(=O)c1ncc(Cl)c2ccccc12
InChIInChI=1S/C11H9ClN2O/c1-13-11(15)10-8-5-3-2-4-7(8)9(12)6-14-10/h2-6H,1H3,(H,13,15)
InChIKeyBGXIUHXMVAZXHV-UHFFFAOYSA-N
XLogP2.25
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylisoquinoline-1-carboxamide?
The IUPAC name of 4-chloro-N-methylisoquinoline-1-carboxamide (CID 119082800) is 4-chloro-N-methylisoquinoline-1-carboxamide.
What is the SMILES notation for 4-chloro-N-methylisoquinoline-1-carboxamide?
The canonical SMILES for 4-chloro-N-methylisoquinoline-1-carboxamide is CNC(=O)c1ncc(Cl)c2ccccc12.
What is the InChIKey of 4-chloro-N-methylisoquinoline-1-carboxamide?
The InChIKey is BGXIUHXMVAZXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-13-11(15)10-8-5-3-2-4-7(8)9(12)6-14-10/h2-6H,1H3,(H,13,15).
What are the key properties of 4-chloro-N-methylisoquinoline-1-carboxamide?
4-chloro-N-methylisoquinoline-1-carboxamide has a molecular weight of 220.66 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 119082800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).