2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline

C13H13N3O4S — CID 115650278

IUPAC2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-8-3-9(2)12(15(17)18)5-11(8)14-6-10-4-13(16(19)20)21-7-10/h3-5,7,14H,6H2,1-2H3
InChIKeyDOAHNKRSJOVEIO-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.79
Rot. Bonds5

About 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline

2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 115650278) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID115650278
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4S/c1-8-3-9(2)12(15(17)18)5-11(8)14-6-10-4-13(16(19)20)21-7-10/h3-5,7,14H,6H2,1-2H3
InChIKeyDOAHNKRSJOVEIO-UHFFFAOYSA-N
XLogP3.79
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 106528446
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-5-(trifluoromethyl)aniline
CID 66480932
methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60810872
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 103145013
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
2-[(dimethylamino)methyl]-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812213
5-[(2,4-dimethyl-5-nitroanilino)methyl]thiophene-3-carboxamide
CID 104757446
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
N-(2,2-dimethylpropyl)-2,4-dimethyl-5-nitroaniline
CID 104757477
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 115650278) is 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline is Cc1cc(C)c([N+](=O)[O-])cc1NCc1csc([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is DOAHNKRSJOVEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-8-3-9(2)12(15(17)18)5-11(8)14-6-10-4-13(16(19)20)21-7-10/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline?
2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 307.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 115650278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).