3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol

C12H15FN2O5 — CID 103883494

IUPAC3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
SMILESCOc1cc(NCC2(O)CCOC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-19-11-5-9(8(13)4-10(11)15(17)18)14-6-12(16)2-3-20-7-12/h4-5,14,16H,2-3,6-7H2,1H3
InChIKeyDITMMTOUIRXYFD-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.31
Rot. Bonds5

About 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol

3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol (PubChem CID 103883494) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
PubChem CID103883494
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol
SMILESCOc1cc(NCC2(O)CCOC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O5/c1-19-11-5-9(8(13)4-10(11)15(17)18)14-6-12(16)2-3-20-7-12/h4-5,14,16H,2-3,6-7H2,1H3
InChIKeyDITMMTOUIRXYFD-UHFFFAOYSA-N
XLogP1.31
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-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

2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705696
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
3-[(2,6-difluoro-4-nitroanilino)methyl]oxolan-3-ol
CID 103847690
3-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106102152
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
2-fluoro-5-methoxy-N-(1-methylcyclobutyl)-4-nitroaniline
CID 107260383
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol (CID 103883494) is 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol is COc1cc(NCC2(O)CCOC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol?
The InChIKey is DITMMTOUIRXYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-19-11-5-9(8(13)4-10(11)15(17)18)14-6-12(16)2-3-20-7-12/h4-5,14,16H,2-3,6-7H2,1H3.
What are the key properties of 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol?
3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol has a molecular weight of 286.26 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]oxolan-3-ol is sourced from PubChem (CID 103883494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).