propan-2-yl 2-hydroxy-4-nitrobenzoate

C10H11NO5 — CID 131865542

IUPACpropan-2-yl 2-hydroxy-4-nitrobenzoate
SMILESCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C10H11NO5/c1-6(2)16-10(13)8-4-3-7(11(14)15)5-9(8)12/h3-6,12H,1-2H3
InChIKeyXYOUJVIQUCRXEX-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.87
Rot. Bonds3

About propan-2-yl 2-hydroxy-4-nitrobenzoate

propan-2-yl 2-hydroxy-4-nitrobenzoate (PubChem CID 131865542) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is propan-2-yl 2-hydroxy-4-nitrobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-hydroxy-4-nitrobenzoate
PubChem CID131865542
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Namepropan-2-yl 2-hydroxy-4-nitrobenzoate
SMILESCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C10H11NO5/c1-6(2)16-10(13)8-4-3-7(11(14)15)5-9(8)12/h3-6,12H,1-2H3
InChIKeyXYOUJVIQUCRXEX-UHFFFAOYSA-N
XLogP1.87
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.87
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'}

Analyze propan-2-yl 2-hydroxy-4-nitrobenzoate 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

propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7035435
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568175
propan-2-yl 2-chloro-3,5-dinitrobenzoate
CID 15728260
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
[(2S)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312688
[(2R)-1-methoxy-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7312689

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-hydroxy-4-nitrobenzoate?
The IUPAC name of propan-2-yl 2-hydroxy-4-nitrobenzoate (CID 131865542) is propan-2-yl 2-hydroxy-4-nitrobenzoate.
What is the SMILES notation for propan-2-yl 2-hydroxy-4-nitrobenzoate?
The canonical SMILES for propan-2-yl 2-hydroxy-4-nitrobenzoate is CC(C)OC(=O)c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of propan-2-yl 2-hydroxy-4-nitrobenzoate?
The InChIKey is XYOUJVIQUCRXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-6(2)16-10(13)8-4-3-7(11(14)15)5-9(8)12/h3-6,12H,1-2H3.
What are the key properties of propan-2-yl 2-hydroxy-4-nitrobenzoate?
propan-2-yl 2-hydroxy-4-nitrobenzoate has a molecular weight of 225.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-hydroxy-4-nitrobenzoate is sourced from PubChem (CID 131865542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).