methyl 3-chloroisoquinoline-4-carboxylate

C11H8ClNO2 — CID 71748466

IUPACmethyl 3-chloroisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(Cl)ncc2ccccc12
InChIInChI=1S/C11H8ClNO2/c1-15-11(14)9-8-5-3-2-4-7(8)6-13-10(9)12/h2-6H,1H3
InChIKeyDCQIYLQWJRJJPP-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.67
Rot. Bonds1

About methyl 3-chloroisoquinoline-4-carboxylate

methyl 3-chloroisoquinoline-4-carboxylate (PubChem CID 71748466) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is methyl 3-chloroisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloroisoquinoline-4-carboxylate
PubChem CID71748466
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Namemethyl 3-chloroisoquinoline-4-carboxylate
SMILESCOC(=O)c1c(Cl)ncc2ccccc12
InChIInChI=1S/C11H8ClNO2/c1-15-11(14)9-8-5-3-2-4-7(8)6-13-10(9)12/h2-6H,1H3
InChIKeyDCQIYLQWJRJJPP-UHFFFAOYSA-N
XLogP2.67
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl anthracene-9,10-dicarboxylate
CID 139057809
methyl 4-chloro-2-methylbenzo[c][2,7]naphthyridine-1-carboxylate
CID 11716181
methyl acridine-9-carboxylate
CID 21211
methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
CID 177042722
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate
CID 175481650
3,4-dichloroisoquinoline
CID 91477287
methyl 3-(2-amino-3-phenylpropoxy)isoquinoline-4-carboxylate;dihydrochloride
CID 175481649
dimethyl picene-13,14-dicarboxylate
CID 101053496
methyl 2-prop-2-enoxynaphthalene-1-carboxylate
CID 118875774
methyl 2-(2,3-dimethylbut-2-enoxy)naphthalene-1-carboxylate
CID 102438824
methyl 3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropanoate
CID 171864822
ethane;methyl isoquinoline-3-carboxylate
CID 123724655

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloroisoquinoline-4-carboxylate?
The IUPAC name of methyl 3-chloroisoquinoline-4-carboxylate (CID 71748466) is methyl 3-chloroisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 3-chloroisoquinoline-4-carboxylate?
The canonical SMILES for methyl 3-chloroisoquinoline-4-carboxylate is COC(=O)c1c(Cl)ncc2ccccc12.
What is the InChIKey of methyl 3-chloroisoquinoline-4-carboxylate?
The InChIKey is DCQIYLQWJRJJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-15-11(14)9-8-5-3-2-4-7(8)6-13-10(9)12/h2-6H,1H3.
What are the key properties of methyl 3-chloroisoquinoline-4-carboxylate?
methyl 3-chloroisoquinoline-4-carboxylate has a molecular weight of 221.64 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloroisoquinoline-4-carboxylate is sourced from PubChem (CID 71748466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).