2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine

C11H11N3O2S — CID 121334764

IUPAC2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O2S/c12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9/h1-6,13H,7,12H2
InChIKeyGMGARXRIJPKAIG-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.85
Rot. Bonds4

About 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine

2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine (PubChem CID 121334764) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
PubChem CID121334764
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2cccs2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O2S/c12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9/h1-6,13H,7,12H2
InChIKeyGMGARXRIJPKAIG-UHFFFAOYSA-N
XLogP2.85
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
2-nitro-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 121334834
2-amino-4-(thiophen-2-ylmethylamino)benzenesulfonamide
CID 79466591
2-nitro-4-(thiophen-2-ylmethoxymethyl)aniline
CID 62187478
4-amino-2-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 62143223
5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 61146262
2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline
CID 114270058
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
N-(thiophen-2-ylmethyl)naphthalen-2-amine
CID 4674609
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
3-ethoxy-4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 63670583
2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
CID 82864309

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine (CID 121334764) is 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine is Nc1ccc(NCc2cccs2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is GMGARXRIJPKAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c12-10-4-3-8(6-11(10)14(15)16)13-7-9-2-1-5-17-9/h1-6,13H,7,12H2.
What are the key properties of 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine?
2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 249.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-N-(thiophen-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 121334764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).