methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate

C13H11NO4S — CID 115512510

IUPACmethyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(C)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO4S/c1-8-3-6-12(19-8)10-5-4-9(13(15)18-2)7-11(10)14(16)17/h3-7H,1-2H3
InChIKeyAOPNFWROGNHPCQ-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.42
Rot. Bonds3

About methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate

methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate (PubChem CID 115512510) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
PubChem CID115512510
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Namemethyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(C)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO4S/c1-8-3-6-12(19-8)10-5-4-9(13(15)18-2)7-11(10)14(16)17/h3-7H,1-2H3
InChIKeyAOPNFWROGNHPCQ-UHFFFAOYSA-N
XLogP3.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.42
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate (CID 115512510) is methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate is COC(=O)c1ccc(-c2ccc(C)s2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate?
The InChIKey is AOPNFWROGNHPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-8-3-6-12(19-8)10-5-4-9(13(15)18-2)7-11(10)14(16)17/h3-7H,1-2H3.
What are the key properties of methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate?
methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate has a molecular weight of 277.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate is sourced from PubChem (CID 115512510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).