1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile

C52H52Cl3N5O10 — CID 157104501

IUPAC1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile
SMILESC.C.COc1ccc(C#N)c(C)c1.COc1ccc(C#N)c(CC(=O)Cl)c1.COc1ccc(C#N)c(CC(=O)O)c1.COc1ccc2c(Cl)[nH]c(=O)cc2c1.COc1ccc2c(Cl)nc(OC)cc2c1
InChIInChI=1S/C11H10ClNO2.2C10H8ClNO2.C10H9NO3.C9H9NO.2CH4/c1-14-8-3-4-9-7(5-8)6-10(15-2)13-11(9)12;1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11;1-14-9-3-2-7(6-12)8(4-9)5-10(11)13;1-14-9-3-2-7(6-11)8(4-9)5-10(12)13;1-7-5-9(11-2)4-3-8(7)6-10;;/h3-6H,1-2H3;2-5H,1H3,(H,12,13);2-4H,5H2,1H3;2-4H,5H2,1H3,(H,12,13);3-5H,1-2H3;2*1H4
InChIKeyAGDKYUJERAQLHV-UHFFFAOYSA-N
MW1013.37 g/mol
LogP11.31
Rot. Bonds10

About 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile

1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile (PubChem CID 157104501) has the molecular formula C52H52Cl3N5O10 and a molecular weight of 1013.37 g/mol. Its IUPAC name is 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile.

Molecular Properties

Compound Name1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile
PubChem CID157104501
Molecular FormulaC52H52Cl3N5O10
Molecular Weight1013.37 g/mol
Exact Mass1011.28
IUPAC Name1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile
SMILESC.C.COc1ccc(C#N)c(C)c1.COc1ccc(C#N)c(CC(=O)Cl)c1.COc1ccc(C#N)c(CC(=O)O)c1.COc1ccc2c(Cl)[nH]c(=O)cc2c1.COc1ccc2c(Cl)nc(OC)cc2c1
InChIInChI=1S/C11H10ClNO2.2C10H8ClNO2.C10H9NO3.C9H9NO.2CH4/c1-14-8-3-4-9-7(5-8)6-10(15-2)13-11(9)12;1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11;1-14-9-3-2-7(6-12)8(4-9)5-10(11)13;1-14-9-3-2-7(6-11)8(4-9)5-10(12)13;1-7-5-9(11-2)4-3-8(7)6-10;;/h3-6H,1-2H3;2-5H,1H3,(H,12,13);2-4H,5H2,1H3;2-4H,5H2,1H3,(H,12,13);3-5H,1-2H3;2*1H4
InChIKeyAGDKYUJERAQLHV-UHFFFAOYSA-N
XLogP11.31
TPSA226.87 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.37
LogP ≤ 511.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile with MolForge

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Related Compounds

1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-3,4-dihydro-2H-pyrano[3,2-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid
CID 157850323
1-chloro-6-methoxy-3-phenylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride
CID 158078326
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one
CID 158671516
1-chloro-6-methoxy-3-phenylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;methane;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride
CID 159461373
1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;1-fluoro-3,6-dimethoxyisoquinoline
CID 159533871
1-chloro-6-methoxy-3-phenylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;methane;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride
CID 160268654
N-[bis(dimethylamino)methylidene]-4-methoxy-2-methylbenzamide;1-chloro-6-methoxy-N,N-dimethylisoquinolin-3-amine;3-(dimethylamino)-6-methoxy-2H-isoquinolin-1-one;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;1,1,3,3-tetramethylguanidine
CID 160282988
1-chloro-3-methoxyisoquinoline;3-methoxy-2H-isoquinolin-1-one;methyl 2-(cyanomethyl)benzoate
CID 160375376
1-chloro-4-(3-hydroxypropyl)-6-methoxy-2H-isoquinolin-3-one;6-chloro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;1-chloro-6-methoxy-3-prop-2-enoxyisoquinoline;1-chloro-6-methoxy-4-prop-2-enyl-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid
CID 161479292

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile?
The IUPAC name of 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile (CID 157104501) is 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile.
What is the SMILES notation for 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile?
The canonical SMILES for 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile is C.C.COc1ccc(C#N)c(C)c1.COc1ccc(C#N)c(CC(=O)Cl)c1.COc1ccc(C#N)c(CC(=O)O)c1.COc1ccc2c(Cl)[nH]c(=O)cc2c1.COc1ccc2c(Cl)nc(OC)cc2c1.
What is the InChIKey of 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile?
The InChIKey is AGDKYUJERAQLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2.2C10H8ClNO2.C10H9NO3.C9H9NO.2CH4/c1-14-8-3-4-9-7(5-8)6-10(15-2)13-11(9)12;1-14-7-2-3-8-6(4-7)5-9(13)12-10(8)11;1-14-9-3-2-7(6-12)8(4-9)5-10(11)13;1-14-9-3-2-7(6-11)8(4-9)5-10(12)13;1-7-5-9(11-2)4-3-8(7)6-10;;/h3-6H,1-2H3;2-5H,1H3,(H,12,13);2-4H,5H2,1H3;2-4H,5H2,1H3,(H,12,13);3-5H,1-2H3;2*1H4.
What are the key properties of 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile?
1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile has a molecular weight of 1013.37 g/mol, XLogP of 11.31, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,6-dimethoxyisoquinoline;1-chloro-6-methoxy-2H-isoquinolin-3-one;2-(2-cyano-5-methoxyphenyl)acetic acid;2-(2-cyano-5-methoxyphenyl)acetyl chloride;methane;4-methoxy-2-methylbenzonitrile is sourced from PubChem (CID 157104501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).