(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate

C14H10N2O7 — CID 3091025

IUPAC(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H10N2O7/c17-13-7-11(16(21)22)5-6-12(13)14(18)23-8-9-1-3-10(4-2-9)15(19)20/h1-7,17H,8H2
InChIKeyLLXSRHKWVBXGHB-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.57
Rot. Bonds5

About (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate

(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate (PubChem CID 3091025) has the molecular formula C14H10N2O7 and a molecular weight of 318.24 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
PubChem CID3091025
Molecular FormulaC14H10N2O7
Molecular Weight318.24 g/mol
Exact Mass318.05
IUPAC Name(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H10N2O7/c17-13-7-11(16(21)22)5-6-12(13)14(18)23-8-9-1-3-10(4-2-9)15(19)20/h1-7,17H,8H2
InChIKeyLLXSRHKWVBXGHB-UHFFFAOYSA-N
XLogP2.57
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl 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

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319
(4-nitrophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 958589
[4-(4-nitrophenoxy)phenyl]methyl 5-chloro-2-hydroxybenzoate
CID 17369865
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
CID 137455752
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate?
The IUPAC name of (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate (CID 3091025) is (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate?
The canonical SMILES for (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate?
The InChIKey is LLXSRHKWVBXGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O7/c17-13-7-11(16(21)22)5-6-12(13)14(18)23-8-9-1-3-10(4-2-9)15(19)20/h1-7,17H,8H2.
What are the key properties of (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate?
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate has a molecular weight of 318.24 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate is sourced from PubChem (CID 3091025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).