2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol

C13H15N3O4 — CID 61233836

IUPAC2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
SMILESO=[N+]([O-])c1ccc(N(CCO)CCO)c2ccncc12
InChIInChI=1S/C13H15N3O4/c17-7-5-15(6-8-18)12-1-2-13(16(19)20)11-9-14-4-3-10(11)12/h1-4,9,17-18H,5-8H2
InChIKeyBYFVPNUFJHFWOO-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.93
Rot. Bonds6

About 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol

2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol (PubChem CID 61233836) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
PubChem CID61233836
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol
SMILESO=[N+]([O-])c1ccc(N(CCO)CCO)c2ccncc12
InChIInChI=1S/C13H15N3O4/c17-7-5-15(6-8-18)12-1-2-13(16(19)20)11-9-14-4-3-10(11)12/h1-4,9,17-18H,5-8H2
InChIKeyBYFVPNUFJHFWOO-UHFFFAOYSA-N
XLogP0.93
TPSA99.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
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-[(5-nitroisoquinolin-8-yl)-propylamino]ethanol
CID 103142518
2-[2-hydroxyethyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 61234932
3-[methyl-(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 60987204
1-[benzyl-(8-nitroisoquinolin-5-yl)amino]-2-methylpropan-2-ol
CID 133435518
N-(2-ethoxyethyl)-N-methyl-8-nitroisoquinolin-5-amine
CID 133446090
N,N-diethyl-2-[methyl-(8-nitroisoquinolin-5-yl)amino]acetamide
CID 18084821
3-(8-nitroisoquinolin-5-yl)butan-2-ol
CID 55161828
3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
CID 103141974
N-[(4-bromophenyl)methyl]-N-methyl-8-nitroisoquinolin-5-amine
CID 31055462
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
2-methyl-1-[methyl-(5-nitroisoquinolin-8-yl)amino]propan-2-ol
CID 103142590
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol (CID 61233836) is 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol is O=[N+]([O-])c1ccc(N(CCO)CCO)c2ccncc12.
What is the InChIKey of 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol?
The InChIKey is BYFVPNUFJHFWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-7-5-15(6-8-18)12-1-2-13(16(19)20)11-9-14-4-3-10(11)12/h1-4,9,17-18H,5-8H2.
What are the key properties of 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol?
2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol has a molecular weight of 277.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-(8-nitroisoquinolin-5-yl)amino]ethanol is sourced from PubChem (CID 61233836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).