4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile

C14H14N2O2 — CID 139179971

IUPAC4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile
SMILESCOc1cccc2c(=O)[nH]c(CCCC#N)cc12
InChIInChI=1S/C14H14N2O2/c1-18-13-7-4-6-11-12(13)9-10(16-14(11)17)5-2-3-8-15/h4,6-7,9H,2-3,5H2,1H3,(H,16,17)
InChIKeyYZRMHAHUOLLSRK-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.38
Rot. Bonds4

About 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile

4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile (PubChem CID 139179971) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile
PubChem CID139179971
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile
SMILESCOc1cccc2c(=O)[nH]c(CCCC#N)cc12
InChIInChI=1S/C14H14N2O2/c1-18-13-7-4-6-11-12(13)9-10(16-14(11)17)5-2-3-8-15/h4,6-7,9H,2-3,5H2,1H3,(H,16,17)
InChIKeyYZRMHAHUOLLSRK-UHFFFAOYSA-N
XLogP2.38
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406948
N-(3-cyanopropyl)-2,6-dimethoxybenzamide
CID 62666063
3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one
CID 84619894
4-(3-ethyl-4-methoxyphenyl)butanenitrile
CID 96657172
4-(5-oxo-6H-indolo[1,2-a]quinazolin-7-yl)butanenitrile
CID 22278598
2-[4-(difluoromethyl)-5-methoxy-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 118823856
4-(4-hydroxy-3-methoxyphenyl)butanenitrile
CID 53434569
4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile
CID 168530651
N-[2-(4-methoxy-1H-indol-2-yl)ethyl]acetamide
CID 10513751
(2,3-dimethoxyphenyl) N-(2-cyanoethyl)carbamate
CID 116819885
ethyl 2-(2-cyanoethyl)-6-methoxybenzoate
CID 134641955
5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403937

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile?
The IUPAC name of 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile (CID 139179971) is 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile.
What is the SMILES notation for 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile?
The canonical SMILES for 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile is COc1cccc2c(=O)[nH]c(CCCC#N)cc12.
What is the InChIKey of 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile?
The InChIKey is YZRMHAHUOLLSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-18-13-7-4-6-11-12(13)9-10(16-14(11)17)5-2-3-8-15/h4,6-7,9H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile?
4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile has a molecular weight of 242.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-1-oxo-2H-isoquinolin-3-yl)butanenitrile is sourced from PubChem (CID 139179971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).