(4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate

C13H11NO4S — CID 2365573

IUPAC(4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO4S/c1-9-6-7-19-12(9)13(15)18-8-10-2-4-11(5-3-10)14(16)17/h2-7H,8H2,1H3
InChIKeyRGWNPBZXTHWRKT-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.32
Rot. Bonds4

About (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate

(4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate (PubChem CID 2365573) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate
PubChem CID2365573
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name(4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11NO4S/c1-9-6-7-19-12(9)13(15)18-8-10-2-4-11(5-3-10)14(16)17/h2-7H,8H2,1H3
InChIKeyRGWNPBZXTHWRKT-UHFFFAOYSA-N
XLogP3.32
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
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 (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate (CID 2365573) is (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate?
The InChIKey is RGWNPBZXTHWRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-9-6-7-19-12(9)13(15)18-8-10-2-4-11(5-3-10)14(16)17/h2-7H,8H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate?
(4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2365573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).