2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline

C12H12N2O3S — CID 62187478

IUPAC2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
SMILESNc1ccc(COCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c13-11-4-3-9(6-12(11)14(15)16)7-17-8-10-2-1-5-18-10/h1-6H,7-8,13H2
InChIKeyRVDZBDCJDLQUDT-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.96
Rot. Bonds5

About 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline

2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline (PubChem CID 62187478) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline.

Molecular Properties

Compound Name2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
PubChem CID62187478
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
SMILESNc1ccc(COCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3S/c13-11-4-3-9(6-12(11)14(15)16)7-17-8-10-2-1-5-18-10/h1-6H,7-8,13H2
InChIKeyRVDZBDCJDLQUDT-UHFFFAOYSA-N
XLogP2.96
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitro-4-(thiophen-2-ylmethoxymethyl)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-[2-[(4-bromo-3-nitrophenyl)methoxy]ethyl]thiophene
CID 113335363
2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
CID 121334764
4-(butoxymethyl)-2-nitroaniline
CID 62195712
2-methoxy-5-(thiophen-2-ylmethoxymethyl)aniline
CID 54967007
N-ethyl-2-nitro-4-(2-thiophen-2-ylethoxymethyl)aniline
CID 62189425
4-[3-(2-methoxyethoxy)propoxymethyl]-2-nitroaniline
CID 103405418
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
4-(cyclohexyloxymethyl)-2-nitroaniline
CID 55044733
N-ethyl-4-nitro-2-(thiophen-2-ylmethoxymethyl)aniline
CID 62188718
[3-nitro-4-(2-thiophen-2-ylethoxy)phenyl]methanol
CID 63773650
thiophen-2-ylmethyl 5-nitrofuran-2-carboxylate
CID 2375133

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline?
The IUPAC name of 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline (CID 62187478) is 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline.
What is the SMILES notation for 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline?
The canonical SMILES for 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline is Nc1ccc(COCc2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline?
The InChIKey is RVDZBDCJDLQUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-11-4-3-9(6-12(11)14(15)16)7-17-8-10-2-1-5-18-10/h1-6H,7-8,13H2.
What are the key properties of 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline?
2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline has a molecular weight of 264.31 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline is sourced from PubChem (CID 62187478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).