1-propylperoxyisoquinolin-5-ol

C12H13NO3 — CID 18463950

IUPAC1-propylperoxyisoquinolin-5-ol
SMILESCCCOOc1nccc2c(O)cccc12
InChIInChI=1S/C12H13NO3/c1-2-8-15-16-12-10-4-3-5-11(14)9(10)6-7-13-12/h3-7,14H,2,8H2,1H3
InChIKeySRRBTPQYVXESNR-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.66
Rot. Bonds4

About 1-propylperoxyisoquinolin-5-ol

1-propylperoxyisoquinolin-5-ol (PubChem CID 18463950) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-propylperoxyisoquinolin-5-ol.

Molecular Properties

Compound Name1-propylperoxyisoquinolin-5-ol
PubChem CID18463950
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-propylperoxyisoquinolin-5-ol
SMILESCCCOOc1nccc2c(O)cccc12
InChIInChI=1S/C12H13NO3/c1-2-8-15-16-12-10-4-3-5-11(14)9(10)6-7-13-12/h3-7,14H,2,8H2,1H3
InChIKeySRRBTPQYVXESNR-UHFFFAOYSA-N
XLogP2.66
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

Isoquinolin-5-ol
CID 30386
4-Isoquinolinol
CID 18750
6-Hydroxyquinoline
CID 11374
8-Hydroxyisoquinoline
CID 135441711
6-Pyridin-3-ylnaphthalen-2-ol
CID 11514074
5-(1,1-Dimethyl-heptyl)-2-pyridin-3-yl-phenol
CID 11551123
3-[5-(3-Hydroxyphenyl)pyridin-2-yl]phenol
CID 25093398
4''-(Pyridin-4-ylmethyl)biphenyl-3-ol
CID 46901446
7-Isoquinolinol
CID 459767
7-Methoxyisoquinoline
CID 594375
Isoquinolin-6-ol
CID 135483582
1-[[Ethyl(pyridin-4-ylmethyl)amino]methyl]naphthalen-2-ol
CID 2396090

Frequently Asked Questions

What is the IUPAC name of 1-propylperoxyisoquinolin-5-ol?
The IUPAC name of 1-propylperoxyisoquinolin-5-ol (CID 18463950) is 1-propylperoxyisoquinolin-5-ol.
What is the SMILES notation for 1-propylperoxyisoquinolin-5-ol?
The canonical SMILES for 1-propylperoxyisoquinolin-5-ol is CCCOOc1nccc2c(O)cccc12.
What is the InChIKey of 1-propylperoxyisoquinolin-5-ol?
The InChIKey is SRRBTPQYVXESNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-8-15-16-12-10-4-3-5-11(14)9(10)6-7-13-12/h3-7,14H,2,8H2,1H3.
What are the key properties of 1-propylperoxyisoquinolin-5-ol?
1-propylperoxyisoquinolin-5-ol has a molecular weight of 219.24 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylperoxyisoquinolin-5-ol is sourced from PubChem (CID 18463950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).