2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline

C13H14N2O4S — CID 783852

IUPAC2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1
InChIInChI=1S/C13H14N2O4S/c1-18-9-3-5-11(12(7-9)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyBSQFSNSWBWQLBI-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.29
Rot. Bonds6

About 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline

2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 783852) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID783852
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1
InChIInChI=1S/C13H14N2O4S/c1-18-9-3-5-11(12(7-9)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyBSQFSNSWBWQLBI-UHFFFAOYSA-N
XLogP3.29
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 783852) is 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is COc1ccc(NCc2ccc([N+](=O)[O-])s2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is BSQFSNSWBWQLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-18-9-3-5-11(12(7-9)19-2)14-8-10-4-6-13(20-10)15(16)17/h3-7,14H,8H2,1-2H3.
What are the key properties of 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 294.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 783852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).