4-(2,4-dinitrophenoxy)aniline

C12H9N3O5 — CID 3965305

IUPAC4-(2,4-dinitrophenoxy)aniline
SMILESNc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H9N3O5/c13-8-1-4-10(5-2-8)20-12-6-3-9(14(16)17)7-11(12)15(18)19/h1-7H,13H2
InChIKeyLFVYDUHHPGRLAT-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.88
Rot. Bonds4

About 4-(2,4-dinitrophenoxy)aniline

4-(2,4-dinitrophenoxy)aniline (PubChem CID 3965305) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 4-(2,4-dinitrophenoxy)aniline.

Molecular Properties

Compound Name4-(2,4-dinitrophenoxy)aniline
PubChem CID3965305
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name4-(2,4-dinitrophenoxy)aniline
SMILESNc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C12H9N3O5/c13-8-1-4-10(5-2-8)20-12-6-3-9(14(16)17)7-11(12)15(18)19/h1-7H,13H2
InChIKeyLFVYDUHHPGRLAT-UHFFFAOYSA-N
XLogP2.88
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2,4-dinitrophenoxy)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

2,4-Dinitroanisole
CID 8385
2,4,6-Trinitroanisole
CID 11817
2-Methoxy-5-nitroaniline
CID 7447
1-Nitro-4-phenoxybenzene
CID 12110
3'-Nitro-p-acetophenetidide
CID 15685
2-Nitrophenyl phenyl ether
CID 16661
5-Nitro-2-propoxyaniline
CID 11118
1,1'-Oxybis(4-nitrobenzene)
CID 7568
2-Nitrophenetole
CID 11889
2,4-Dinitrophenetole
CID 11887
5'-Nitro-2'-propoxyacetanilide
CID 68377
1,2-bis(2-Nitrophenoxy)ethane
CID 394580

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenoxy)aniline?
The IUPAC name of 4-(2,4-dinitrophenoxy)aniline (CID 3965305) is 4-(2,4-dinitrophenoxy)aniline.
What is the SMILES notation for 4-(2,4-dinitrophenoxy)aniline?
The canonical SMILES for 4-(2,4-dinitrophenoxy)aniline is Nc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,4-dinitrophenoxy)aniline?
The InChIKey is LFVYDUHHPGRLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c13-8-1-4-10(5-2-8)20-12-6-3-9(14(16)17)7-11(12)15(18)19/h1-7H,13H2.
What are the key properties of 4-(2,4-dinitrophenoxy)aniline?
4-(2,4-dinitrophenoxy)aniline has a molecular weight of 275.22 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenoxy)aniline is sourced from PubChem (CID 3965305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).