3-chloro-8-methoxyisoquinoline-4-carbaldehyde

C11H8ClNO2 — CID 131699932

IUPAC3-chloro-8-methoxyisoquinoline-4-carbaldehyde
SMILESCOc1cccc2c(C=O)c(Cl)ncc12
InChIInChI=1S/C11H8ClNO2/c1-15-10-4-2-3-7-8(10)5-13-11(12)9(7)6-14/h2-6H,1H3
InChIKeyCPKLZEIUSNVEEO-UHFFFAOYSA-N
MW221.64 g/mol
LogP2.71
Rot. Bonds2

About 3-chloro-8-methoxyisoquinoline-4-carbaldehyde

3-chloro-8-methoxyisoquinoline-4-carbaldehyde (PubChem CID 131699932) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is 3-chloro-8-methoxyisoquinoline-4-carbaldehyde.

Molecular Properties

Compound Name3-chloro-8-methoxyisoquinoline-4-carbaldehyde
PubChem CID131699932
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name3-chloro-8-methoxyisoquinoline-4-carbaldehyde
SMILESCOc1cccc2c(C=O)c(Cl)ncc12
InChIInChI=1S/C11H8ClNO2/c1-15-10-4-2-3-7-8(10)5-13-11(12)9(7)6-14/h2-6H,1H3
InChIKeyCPKLZEIUSNVEEO-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(2,6-dimethoxyphenyl)pyrimidine-5-carbaldehyde
CID 116811180
4-methoxyquinoline-8-carbaldehyde
CID 171397329
5-methoxyisoquinoline-3-carbaldehyde
CID 91262659
5-chloro-3-(2,3-dimethoxyphenyl)-1-methylpyrazole-4-carbaldehyde
CID 87406312
6-chloro-2,3-dimethoxybenzaldehyde
CID 19389247
6-[5-(2-formyl-3,4-dimethoxyphenyl)naphthalen-1-yl]-2,3-dimethoxybenzaldehyde
CID 10742444
3-chloro-8-methoxyisoquinoline
CID 14589577
(5-methoxynaphthalen-1-yl) formate
CID 11447000
4-(3-bromo-2,4-dimethoxyphenyl)-6-chloropyrimidine-5-carbaldehyde
CID 103523979
3-methoxy-2-(2-methylpentoxy)benzaldehyde
CID 62265011
3-chloro-2,6-dimethoxybenzaldehyde
CID 15414486
5-chlorothieno[2,3-c]pyridine-4-carbaldehyde
CID 71369918

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-methoxyisoquinoline-4-carbaldehyde?
The IUPAC name of 3-chloro-8-methoxyisoquinoline-4-carbaldehyde (CID 131699932) is 3-chloro-8-methoxyisoquinoline-4-carbaldehyde.
What is the SMILES notation for 3-chloro-8-methoxyisoquinoline-4-carbaldehyde?
The canonical SMILES for 3-chloro-8-methoxyisoquinoline-4-carbaldehyde is COc1cccc2c(C=O)c(Cl)ncc12.
What is the InChIKey of 3-chloro-8-methoxyisoquinoline-4-carbaldehyde?
The InChIKey is CPKLZEIUSNVEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2/c1-15-10-4-2-3-7-8(10)5-13-11(12)9(7)6-14/h2-6H,1H3.
What are the key properties of 3-chloro-8-methoxyisoquinoline-4-carbaldehyde?
3-chloro-8-methoxyisoquinoline-4-carbaldehyde has a molecular weight of 221.64 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-methoxyisoquinoline-4-carbaldehyde is sourced from PubChem (CID 131699932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).