2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline

C14H13ClN2O3 — CID 107352414

IUPAC2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline
SMILESNc1c(COCc2cccc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3/c15-12-5-1-3-10(7-12)8-20-9-11-4-2-6-13(14(11)16)17(18)19/h1-7H,8-9,16H2
InChIKeyCAFDYJZTKXDWNU-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.55
Rot. Bonds5

About 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline

2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline (PubChem CID 107352414) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline
PubChem CID107352414
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline
SMILESNc1c(COCc2cccc(Cl)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClN2O3/c15-12-5-1-3-10(7-12)8-20-9-11-4-2-6-13(14(11)16)17(18)19/h1-7H,8-9,16H2
InChIKeyCAFDYJZTKXDWNU-UHFFFAOYSA-N
XLogP3.55
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.55
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-chlorophenyl)methoxymethyl]-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

1-[(3-chlorophenyl)methoxymethyl]-2-fluoro-3-nitrobenzene
CID 107348744
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
2-(hexoxymethyl)-6-nitroaniline
CID 107352254
2-(2-butoxyethoxymethyl)-6-nitroaniline
CID 107352236
1-chloro-2-nitro-4-(phenylmethoxymethyl)benzene
CID 43350358
2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
CID 107352365
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
2-nitro-6-[(4-propylphenoxy)methyl]aniline
CID 107352362
2-chloro-6-(phenylmethoxymethyl)aniline
CID 14155410
2-[4-[(3-chlorophenyl)methoxy]phenoxy]-3-nitropyridine
CID 139780053

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline?
The IUPAC name of 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline (CID 107352414) is 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline.
What is the SMILES notation for 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline?
The canonical SMILES for 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline is Nc1c(COCc2cccc(Cl)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline?
The InChIKey is CAFDYJZTKXDWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c15-12-5-1-3-10(7-12)8-20-9-11-4-2-6-13(14(11)16)17(18)19/h1-7H,8-9,16H2.
What are the key properties of 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline?
2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline has a molecular weight of 292.72 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methoxymethyl]-6-nitroaniline is sourced from PubChem (CID 107352414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).