(2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol

C12H14N2O3 — CID 69469738

IUPAC(2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol
SMILESC[C@H](CO)N1C=Cc2c(cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N2O3/c1-9(8-15)13-6-5-11-10(7-13)3-2-4-12(11)14(16)17/h2-6,9,15H,7-8H2,1H3/t9-/m1/s1
InChIKeyBFLYAGCEYPZROW-SECBINFHSA-N
MW234.25 g/mol
LogP1.76
Rot. Bonds3

About (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol

(2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol (PubChem CID 69469738) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol
PubChem CID69469738
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol
SMILESC[C@H](CO)N1C=Cc2c(cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14N2O3/c1-9(8-15)13-6-5-11-10(7-13)3-2-4-12(11)14(16)17/h2-6,9,15H,7-8H2,1H3/t9-/m1/s1
InChIKeyBFLYAGCEYPZROW-SECBINFHSA-N
XLogP1.76
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.76
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'}

Analyze (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-2-propyl-1H-isoquinoline;hydrobromide
CID 173455950
2-methyl-4-nitro-1H-indene
CID 118331948
1-[1-[(2-fluoro-6-nitrophenyl)methyl]piperidin-4-yl]ethanol
CID 111114038
2-methyl-1-(7-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 70797782
2-amino-3-nitro-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 115678974
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 112706312
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
diethyl 2-(2-ethoxycarbonyl-5-nitro-1H-isoquinolin-1-yl)propanedioate
CID 101357709
(2S)-2-amino-2-(2-fluoro-6-nitrophenyl)ethanol
CID 130748697
7-nitro-2-pentyl-3H-isoindol-1-one
CID 143586862
4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
CID 111488546
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol?
The IUPAC name of (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol (CID 69469738) is (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol.
What is the SMILES notation for (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol?
The canonical SMILES for (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol is C[C@H](CO)N1C=Cc2c(cccc2[N+](=O)[O-])C1.
What is the InChIKey of (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol?
The InChIKey is BFLYAGCEYPZROW-SECBINFHSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-9(8-15)13-6-5-11-10(7-13)3-2-4-12(11)14(16)17/h2-6,9,15H,7-8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol?
(2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol has a molecular weight of 234.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-nitro-1H-isoquinolin-2-yl)propan-1-ol is sourced from PubChem (CID 69469738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).