2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline

C17H17N3O6 — CID 8543319

IUPAC2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(OC[C@@H]3CCCO3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O6/c21-19(22)13-5-8-16(17(10-13)20(23)24)18-12-3-6-14(7-4-12)26-11-15-2-1-9-25-15/h3-8,10,15,18H,1-2,9,11H2/t15-/m0/s1
InChIKeyGNXSNAVIUCAFMR-HNNXBMFYSA-N
MW359.34 g/mol
LogP3.80
Rot. Bonds7

About 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline

2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline (PubChem CID 8543319) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline.

Molecular Properties

Compound Name2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline
PubChem CID8543319
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(OC[C@@H]3CCCO3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O6/c21-19(22)13-5-8-16(17(10-13)20(23)24)18-12-3-6-14(7-4-12)26-11-15-2-1-9-25-15/h3-8,10,15,18H,1-2,9,11H2/t15-/m0/s1
InChIKeyGNXSNAVIUCAFMR-HNNXBMFYSA-N
XLogP3.80
TPSA116.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.80
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 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline 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-chloro-5-nitro-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 78788516
2-[(2,4-dinitrophenoxy)methyl]oxane
CID 15869090
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17186947
(2S)-2-(4-nitrophenoxy)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295896
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
(E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17176026
(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055
4-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]aniline
CID 133433897
N-methyl-4-(oxolan-2-ylmethoxy)aniline
CID 54803460
3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine
CID 42950464
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline?
The IUPAC name of 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline (CID 8543319) is 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline.
What is the SMILES notation for 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline?
The canonical SMILES for 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline is O=[N+]([O-])c1ccc(Nc2ccc(OC[C@@H]3CCCO3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline?
The InChIKey is GNXSNAVIUCAFMR-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O6/c21-19(22)13-5-8-16(17(10-13)20(23)24)18-12-3-6-14(7-4-12)26-11-15-2-1-9-25-15/h3-8,10,15,18H,1-2,9,11H2/t15-/m0/s1.
What are the key properties of 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline?
2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline has a molecular weight of 359.34 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]aniline is sourced from PubChem (CID 8543319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).