3-(chloromethyl)isoquinolin-7-ol

C10H8ClNO — CID 133062702

IUPAC3-(chloromethyl)isoquinolin-7-ol
SMILESOc1ccc2cc(CCl)ncc2c1
InChIInChI=1S/C10H8ClNO/c11-5-9-3-7-1-2-10(13)4-8(7)6-12-9/h1-4,6,13H,5H2
InChIKeyXSIPIAVBXOJWCQ-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.68
Rot. Bonds1

About 3-(chloromethyl)isoquinolin-7-ol

3-(chloromethyl)isoquinolin-7-ol (PubChem CID 133062702) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 3-(chloromethyl)isoquinolin-7-ol.

Molecular Properties

Compound Name3-(chloromethyl)isoquinolin-7-ol
PubChem CID133062702
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name3-(chloromethyl)isoquinolin-7-ol
SMILESOc1ccc2cc(CCl)ncc2c1
InChIInChI=1S/C10H8ClNO/c11-5-9-3-7-1-2-10(13)4-8(7)6-12-9/h1-4,6,13H,5H2
InChIKeyXSIPIAVBXOJWCQ-UHFFFAOYSA-N
XLogP2.68
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(hydroxymethyl)isoquinolin-7-ol
CID 133057443
7-bromo-3-(chloromethyl)isoquinoline;hydrochloride
CID 122129756
sodium;hydride;naphthalene-2,6-diol
CID 174639769
methyl 7-hydroxyisoquinoline-3-carboxylate
CID 53419788
6-phosphanylnaphthalen-2-ol
CID 69013248
ethyl 1-[(7-hydroxyisoquinolin-3-yl)methyl]piperidine-4-carboxylate
CID 126757467
naphthalen-2-ol
CID 71750931
3-chloropropylbenzene;isoquinolin-6-ol
CID 142895136
N-(7-hydroxyisoquinolin-3-yl)cyclopropanecarboxamide
CID 67975011
N-[1-(7-hydroxyisoquinolin-3-yl)ethenyl]formamide
CID 54211174
propan-2-yl 7-hydroxyisoquinoline-3-carboxylate
CID 133060554
CID 69280188
CID 69280188

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)isoquinolin-7-ol?
The IUPAC name of 3-(chloromethyl)isoquinolin-7-ol (CID 133062702) is 3-(chloromethyl)isoquinolin-7-ol.
What is the SMILES notation for 3-(chloromethyl)isoquinolin-7-ol?
The canonical SMILES for 3-(chloromethyl)isoquinolin-7-ol is Oc1ccc2cc(CCl)ncc2c1.
What is the InChIKey of 3-(chloromethyl)isoquinolin-7-ol?
The InChIKey is XSIPIAVBXOJWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c11-5-9-3-7-1-2-10(13)4-8(7)6-12-9/h1-4,6,13H,5H2.
What are the key properties of 3-(chloromethyl)isoquinolin-7-ol?
3-(chloromethyl)isoquinolin-7-ol has a molecular weight of 193.63 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)isoquinolin-7-ol is sourced from PubChem (CID 133062702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).