oxolan-2-ylmethyl 4-amino-3-nitrobenzoate

C12H14N2O5 — CID 42915193

IUPACoxolan-2-ylmethyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c13-10-4-3-8(6-11(10)14(16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyALFVMWOYVUNAQI-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.51
Rot. Bonds4

About oxolan-2-ylmethyl 4-amino-3-nitrobenzoate

oxolan-2-ylmethyl 4-amino-3-nitrobenzoate (PubChem CID 42915193) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-amino-3-nitrobenzoate
PubChem CID42915193
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Nameoxolan-2-ylmethyl 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)OCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c13-10-4-3-8(6-11(10)14(16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyALFVMWOYVUNAQI-UHFFFAOYSA-N
XLogP1.51
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxolan-2-ylmethyl 4-amino-3-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

oxolan-2-ylmethyl 4-bromo-3-nitrobenzoate
CID 55032168
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 3-nitrobenzoate
CID 17201532
oxolan-2-ylmethyl 5-chloro-2-nitrobenzoate
CID 60643030
oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-chloro-3-nitrobenzoate
CID 2622287
4-amino-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]-3-nitrobenzamide
CID 60574876
oxan-2-ylmethyl 3-amino-4-methylbenzoate
CID 60730857
bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
CID 87281888
oxan-2-ylmethyl 4-amino-3-methoxybenzoate
CID 104783910
oxolan-2-ylmethyl 2,6-difluoro-3-nitrobenzoate
CID 103741476

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-amino-3-nitrobenzoate?
The IUPAC name of oxolan-2-ylmethyl 4-amino-3-nitrobenzoate (CID 42915193) is oxolan-2-ylmethyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for oxolan-2-ylmethyl 4-amino-3-nitrobenzoate?
The canonical SMILES for oxolan-2-ylmethyl 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)OCC2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of oxolan-2-ylmethyl 4-amino-3-nitrobenzoate?
The InChIKey is ALFVMWOYVUNAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-10-4-3-8(6-11(10)14(16)17)12(15)19-7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,13H2.
What are the key properties of oxolan-2-ylmethyl 4-amino-3-nitrobenzoate?
oxolan-2-ylmethyl 4-amino-3-nitrobenzoate has a molecular weight of 266.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 42915193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).