methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate

C12H10ClNO3 — CID 170744620

IUPACmethyl 1-chloro-5-methoxyisoquinoline-7-carboxylate
SMILESCOC(=O)c1cc(OC)c2ccnc(Cl)c2c1
InChIInChI=1S/C12H10ClNO3/c1-16-10-6-7(12(15)17-2)5-9-8(10)3-4-14-11(9)13/h3-6H,1-2H3
InChIKeyLTMYKMWYPHZWHI-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.68
Rot. Bonds2

About methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate

methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate (PubChem CID 170744620) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-5-methoxyisoquinoline-7-carboxylate
PubChem CID170744620
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Namemethyl 1-chloro-5-methoxyisoquinoline-7-carboxylate
SMILESCOC(=O)c1cc(OC)c2ccnc(Cl)c2c1
InChIInChI=1S/C12H10ClNO3/c1-16-10-6-7(12(15)17-2)5-9-8(10)3-4-14-11(9)13/h3-6H,1-2H3
InChIKeyLTMYKMWYPHZWHI-UHFFFAOYSA-N
XLogP2.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-methoxy-4-methylquinoline-6-carboxylate
CID 71521814
methyl 5-methyl-1-(methylamino)isoquinoline-7-carboxylate
CID 170744662
methyl 6-(dimethylamino)-4-methoxynaphthalene-2-carboxylate
CID 73013849
methyl 4-(2-chloro-4-formylphenoxy)-3,5-dimethoxybenzoate
CID 167057664
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
methyl 3-methoxy-4-(4-methoxyphenoxy)-5-methylbenzoate
CID 170611745
methyl 3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)benzoate
CID 91682617
methyl 4-(2-hydroxyethoxy)-3,5-dimethoxybenzoate
CID 122501384
methyl 4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate
CID 18981335
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
N-(2-chloro-3-pyridinyl)-3,4,5-trimethoxybenzamide
CID 3984738
methyl 4-(2-aminoethoxy)-3-chloro-5-methoxybenzoate
CID 117053288

Frequently Asked Questions

What is the IUPAC name of methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate?
The IUPAC name of methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate (CID 170744620) is methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate?
The canonical SMILES for methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate is COC(=O)c1cc(OC)c2ccnc(Cl)c2c1.
What is the InChIKey of methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate?
The InChIKey is LTMYKMWYPHZWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-16-10-6-7(12(15)17-2)5-9-8(10)3-4-14-11(9)13/h3-6H,1-2H3.
What are the key properties of methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate?
methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate has a molecular weight of 251.67 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-5-methoxyisoquinoline-7-carboxylate is sourced from PubChem (CID 170744620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).