2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline

C13H10Cl2N2O3 — CID 107352316

IUPAC2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
SMILESNc1c(COc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10Cl2N2O3/c14-9-4-10(15)6-11(5-9)20-7-8-2-1-3-12(13(8)16)17(18)19/h1-6H,7,16H2
InChIKeyDVAKTOVNIIOEFR-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.06
Rot. Bonds4

About 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline

2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline (PubChem CID 107352316) has the molecular formula C13H10Cl2N2O3 and a molecular weight of 313.14 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
PubChem CID107352316
Molecular FormulaC13H10Cl2N2O3
Molecular Weight313.14 g/mol
Exact Mass312.01
IUPAC Name2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
SMILESNc1c(COc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10Cl2N2O3/c14-9-4-10(15)6-11(5-9)20-7-8-2-1-3-12(13(8)16)17(18)19/h1-6H,7,16H2
InChIKeyDVAKTOVNIIOEFR-UHFFFAOYSA-N
XLogP4.06
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline 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-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
CID 107352365
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline
CID 107352414
2-nitro-6-[(4-propylphenoxy)methyl]aniline
CID 107352362
3-[(5-chloro-2-nitrophenyl)methoxy]aniline
CID 79579913
2-[(2-bromo-5-fluorophenoxy)methyl]-6-nitroaniline
CID 107352443
2-[(2-amino-3-nitrophenyl)methoxy]benzamide
CID 107352179
1,3,5-trichloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzene
CID 107348680
1,3-dimethyl-5-[(2-nitrophenyl)methoxy]benzene
CID 60627121
[2-nitro-6-(phenoxymethyl)phenyl]hydrazine
CID 107353309
1-chloro-2-fluoro-4-[(2-nitrophenyl)methoxy]benzene
CID 82727180
2-(hexoxymethyl)-6-nitroaniline
CID 107352254

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline?
The IUPAC name of 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline (CID 107352316) is 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline.
What is the SMILES notation for 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline?
The canonical SMILES for 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline is Nc1c(COc2cc(Cl)cc(Cl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline?
The InChIKey is DVAKTOVNIIOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O3/c14-9-4-10(15)6-11(5-9)20-7-8-2-1-3-12(13(8)16)17(18)19/h1-6H,7,16H2.
What are the key properties of 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline?
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline has a molecular weight of 313.14 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline is sourced from PubChem (CID 107352316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).