1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol

C13H14N2O5 — CID 141407344

IUPAC1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol
SMILESCOc1cc2ccnc(C(O)C[N+](=O)[O-])c2cc1OC
InChIInChI=1S/C13H14N2O5/c1-19-11-5-8-3-4-14-13(10(16)7-15(17)18)9(8)6-12(11)20-2/h3-6,10,16H,7H2,1-2H3
InChIKeyCRGIOBJQSLHJPE-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.56
Rot. Bonds5

About 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol

1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol (PubChem CID 141407344) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol.

Molecular Properties

Compound Name1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol
PubChem CID141407344
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol
SMILESCOc1cc2ccnc(C(O)C[N+](=O)[O-])c2cc1OC
InChIInChI=1S/C13H14N2O5/c1-19-11-5-8-3-4-14-13(10(16)7-15(17)18)9(8)6-12(11)20-2/h3-6,10,16H,7H2,1-2H3
InChIKeyCRGIOBJQSLHJPE-UHFFFAOYSA-N
XLogP1.56
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methoxy]acetic acid
CID 5306257
6,7-dimethoxy-1-methylisoquinoline
CID 20725
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
CID 10781241
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol
CID 69454199
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-1-ol
CID 106539049
1-[(6,7-dimethoxyisoquinolin-1-yl)amino]butan-2-ol
CID 106539720
3-[(6,7-dimethoxyisoquinolin-1-yl)amino]-3-methylbutan-2-ol
CID 106539852
2-[(6,7-dimethoxyisoquinolin-1-yl)amino]ethylurea
CID 106539333

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol?
The IUPAC name of 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol (CID 141407344) is 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol.
What is the SMILES notation for 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol?
The canonical SMILES for 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol is COc1cc2ccnc(C(O)C[N+](=O)[O-])c2cc1OC.
What is the InChIKey of 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol?
The InChIKey is CRGIOBJQSLHJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-19-11-5-8-3-4-14-13(10(16)7-15(17)18)9(8)6-12(11)20-2/h3-6,10,16H,7H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol?
1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol has a molecular weight of 278.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxyisoquinolin-1-yl)-2-nitroethanol is sourced from PubChem (CID 141407344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).