2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol

C11H11ClN2O3 — CID 69095242

IUPAC2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol
SMILESO=[N+]([O-])c1c(Cl)ccc2c1C=CN(CCO)C2
InChIInChI=1S/C11H11ClN2O3/c12-10-2-1-8-7-13(5-6-15)4-3-9(8)11(10)14(16)17/h1-4,15H,5-7H2
InChIKeySKLYZBBSYCIAPC-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.03
Rot. Bonds3

About 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol

2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol (PubChem CID 69095242) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol.

Molecular Properties

Compound Name2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol
PubChem CID69095242
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol
SMILESO=[N+]([O-])c1c(Cl)ccc2c1C=CN(CCO)C2
InChIInChI=1S/C11H11ClN2O3/c12-10-2-1-8-7-13(5-6-15)4-3-9(8)11(10)14(16)17/h1-4,15H,5-7H2
InChIKeySKLYZBBSYCIAPC-UHFFFAOYSA-N
XLogP2.03
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone
CID 87428003
(3,6-dichloro-2-nitrophenyl)methanol
CID 131014118
2-[4-(3-chloro-2-nitrophenyl)piperazin-1-yl]ethanol
CID 104838811
6-chloro-2-ethoxy-5-nitro-1H-isoquinoline-1-carbaldehyde
CID 174583142
7-chloro-8-nitro-3,4-dihydro-1H-isoquinoline-2-carbonitrile
CID 154315755
3,6-dichloro-2-nitroaniline
CID 3576459
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
2-(5-chloro-1,3-dihydroisoindol-2-yl)ethanol
CID 82164081
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
sodium 2,4-dichloro-3-nitrobenzoate
CID 66743279
N-(3,6-dichloro-2-nitrophenyl)acetamide
CID 70604003

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol?
The IUPAC name of 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol (CID 69095242) is 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol.
What is the SMILES notation for 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol?
The canonical SMILES for 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol is O=[N+]([O-])c1c(Cl)ccc2c1C=CN(CCO)C2.
What is the InChIKey of 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol?
The InChIKey is SKLYZBBSYCIAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-10-2-1-8-7-13(5-6-15)4-3-9(8)11(10)14(16)17/h1-4,15H,5-7H2.
What are the key properties of 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol?
2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol has a molecular weight of 254.67 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-nitro-1H-isoquinolin-2-yl)ethanol is sourced from PubChem (CID 69095242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).