2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline

C12H12N2O3S — CID 784128

IUPAC2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1ccccc1NCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H12N2O3S/c1-17-11-5-3-2-4-10(11)13-8-9-6-7-12(18-9)14(15)16/h2-7,13H,8H2,1H3
InChIKeyNOUMACRHVJYYLO-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.28
Rot. Bonds5

About 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline

2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 784128) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID784128
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1ccccc1NCc1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H12N2O3S/c1-17-11-5-3-2-4-10(11)13-8-9-6-7-12(18-9)14(15)16/h2-7,13H,8H2,1H3
InChIKeyNOUMACRHVJYYLO-UHFFFAOYSA-N
XLogP3.28
TPSA64.40 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 ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]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

(4-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783828
(3-Methoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784339
1-(2-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805809
2-methoxy-N-[[5-[(2-methoxyanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155563277
4-methoxy-N-(thiophen-2-ylmethyl)aniline
CID 843063
(2,4-Dimethoxyphenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783852
3,4-Dimethoxy-N-((5-nitrothiophen-2-yl)methyl)aniline
CID 784311
2-methoxy-N-(thiophen-2-ylmethyl)aniline
CID 784936
(2E)-N-(2-methoxy-5-nitrophenyl)-3-(thiophen-2-yl)prop-2-enamide
CID 896050
(E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)acrylamide
CID 6177399
Cyto1B5
CID 2797172
Cambridge id 5270096
CID 754099

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 784128) is 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is COc1ccccc1NCc1ccc([N+](=O)[O-])s1.
What is the InChIKey of 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is NOUMACRHVJYYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-11-5-3-2-4-10(11)13-8-9-6-7-12(18-9)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 264.31 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 784128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).