(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate

C16H15NO5 — CID 135006261

IUPAC(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
SMILESO=C(OCC(O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO5/c18-15(10-12-4-2-1-3-5-12)11-22-16(19)13-6-8-14(9-7-13)17(20)21/h1-9,15,18H,10-11H2
InChIKeyNFQQSPRLRBCTQG-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.36
Rot. Bonds6

About (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate

(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate (PubChem CID 135006261) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
PubChem CID135006261
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
SMILESO=C(OCC(O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15NO5/c18-15(10-12-4-2-1-3-5-12)11-22-16(19)13-6-8-14(9-7-13)17(20)21/h1-9,15,18H,10-11H2
InChIKeyNFQQSPRLRBCTQG-UHFFFAOYSA-N
XLogP2.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.36
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 (2-hydroxy-3-phenylpropyl) 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

[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
CID 90475561
[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate
CID 118288346
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate
CID 101470836
[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate
CID 139093564
(2S)-2-amino-N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-phenylpropanamide
CID 22805898
(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one
CID 149061818
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate
CID 11290873
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate?
The IUPAC name of (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate (CID 135006261) is (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate.
What is the SMILES notation for (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate?
The canonical SMILES for (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate is O=C(OCC(O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate?
The InChIKey is NFQQSPRLRBCTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c18-15(10-12-4-2-1-3-5-12)11-22-16(19)13-6-8-14(9-7-13)17(20)21/h1-9,15,18H,10-11H2.
What are the key properties of (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate?
(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate has a molecular weight of 301.30 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-phenylpropyl) 4-nitrobenzoate is sourced from PubChem (CID 135006261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).