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

C12H12N2O3S — CID 783828

IUPAC4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H12N2O3S/c1-17-10-4-2-9(3-5-10)13-8-11-6-7-12(18-11)14(15)16/h2-7,13H,8H2,1H3
InChIKeyRKBJVTYCTWFERX-UHFFFAOYSA-N
MW264.31 g/mol
LogP3.28
Rot. Bonds5

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

4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 783828) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID783828
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESCOc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H12N2O3S/c1-17-10-4-2-9(3-5-10)13-8-11-6-7-12(18-11)14(15)16/h2-7,13H,8H2,1H3
InChIKeyRKBJVTYCTWFERX-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': '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 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 783828) is 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is COc1ccc(NCc2ccc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is RKBJVTYCTWFERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-10-4-2-9(3-5-10)13-8-11-6-7-12(18-11)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline?
4-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 4-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 783828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).