[2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone

C12H12N2O4 — CID 87428003

IUPAC[2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone
SMILESO=C(c1ccc2c(c1)CN(CCO)C=C2)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c15-6-5-13-4-3-9-1-2-10(7-11(9)8-13)12(16)14(17)18/h1-4,7,15H,5-6,8H2
InChIKeyYWHVNECSBBPMAC-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.88
Rot. Bonds3

About [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone

[2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone (PubChem CID 87428003) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone
PubChem CID87428003
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name[2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone
SMILESO=C(c1ccc2c(c1)CN(CCO)C=C2)[N+](=O)[O-]
InChIInChI=1S/C12H12N2O4/c15-6-5-13-4-3-9-1-2-10(7-11(9)8-13)12(16)14(17)18/h1-4,7,15H,5-6,8H2
InChIKeyYWHVNECSBBPMAC-UHFFFAOYSA-N
XLogP0.88
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone?
The IUPAC name of [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone (CID 87428003) is [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone.
What is the SMILES notation for [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone?
The canonical SMILES for [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone is O=C(c1ccc2c(c1)CN(CCO)C=C2)[N+](=O)[O-].
What is the InChIKey of [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone?
The InChIKey is YWHVNECSBBPMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-6-5-13-4-3-9-1-2-10(7-11(9)8-13)12(16)14(17)18/h1-4,7,15H,5-6,8H2.
What are the key properties of [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone?
[2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone has a molecular weight of 248.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-1H-isoquinolin-7-yl]-nitromethanone is sourced from PubChem (CID 87428003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).