3-(8-chloroisoquinolin-5-yl)propanamide

C12H11ClN2O — CID 82578302

IUPAC3-(8-chloroisoquinolin-5-yl)propanamide
SMILESNC(=O)CCc1ccc(Cl)c2cnccc12
InChIInChI=1S/C12H11ClN2O/c13-11-3-1-8(2-4-12(14)16)9-5-6-15-7-10(9)11/h1,3,5-7H,2,4H2,(H2,14,16)
InChIKeyKBHAESDEJGYTCY-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.31
Rot. Bonds3

About 3-(8-chloroisoquinolin-5-yl)propanamide

3-(8-chloroisoquinolin-5-yl)propanamide (PubChem CID 82578302) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is 3-(8-chloroisoquinolin-5-yl)propanamide.

Molecular Properties

Compound Name3-(8-chloroisoquinolin-5-yl)propanamide
PubChem CID82578302
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Name3-(8-chloroisoquinolin-5-yl)propanamide
SMILESNC(=O)CCc1ccc(Cl)c2cnccc12
InChIInChI=1S/C12H11ClN2O/c13-11-3-1-8(2-4-12(14)16)9-5-6-15-7-10(9)11/h1,3,5-7H,2,4H2,(H2,14,16)
InChIKeyKBHAESDEJGYTCY-UHFFFAOYSA-N
XLogP2.31
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(8-fluoroisoquinolin-5-yl)propanamide
CID 82578299
(8-chloroisoquinolin-5-yl)methanamine
CID 82573574
3-isoquinolin-5-ylpropanamide
CID 82578287
2-(8-fluoroisoquinolin-5-yl)acetamide
CID 82575252
8-chloroisoquinolin-5-amine
CID 53421157
3-(4-chloronaphthalen-1-yl)propanoic acid
CID 82264749
3-(3-cyclopentyl-4-pyridinyl)propanamide
CID 138571764
8-chloro-5-fluoroisoquinoline
CID 124707448
4-(3,4-dichlorophenyl)butanamide
CID 47319689
5-butylisoquinolin-8-ol
CID 137082898
4-isoquinolin-8-ylbutan-2-one
CID 103144158
N-(5-chloroisoquinolin-8-yl)acetamide
CID 119086837

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloroisoquinolin-5-yl)propanamide?
The IUPAC name of 3-(8-chloroisoquinolin-5-yl)propanamide (CID 82578302) is 3-(8-chloroisoquinolin-5-yl)propanamide.
What is the SMILES notation for 3-(8-chloroisoquinolin-5-yl)propanamide?
The canonical SMILES for 3-(8-chloroisoquinolin-5-yl)propanamide is NC(=O)CCc1ccc(Cl)c2cnccc12.
What is the InChIKey of 3-(8-chloroisoquinolin-5-yl)propanamide?
The InChIKey is KBHAESDEJGYTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O/c13-11-3-1-8(2-4-12(14)16)9-5-6-15-7-10(9)11/h1,3,5-7H,2,4H2,(H2,14,16).
What are the key properties of 3-(8-chloroisoquinolin-5-yl)propanamide?
3-(8-chloroisoquinolin-5-yl)propanamide has a molecular weight of 234.69 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloroisoquinolin-5-yl)propanamide is sourced from PubChem (CID 82578302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).