methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate

C9H11NO4S — CID 58679402

IUPACmethyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO4S/c1-5(2)7-4-6(10(12)13)8(15-7)9(11)14-3/h4-5H,1-3H3
InChIKeyTZUXJZHMIGYLRQ-UHFFFAOYSA-N
MW229.26 g/mol
LogP2.57
Rot. Bonds3

About methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate

methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate (PubChem CID 58679402) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate
PubChem CID58679402
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Namemethyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO4S/c1-5(2)7-4-6(10(12)13)8(15-7)9(11)14-3/h4-5H,1-3H3
InChIKeyTZUXJZHMIGYLRQ-UHFFFAOYSA-N
XLogP2.57
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 52.57
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

dimethyl 5-nitrothiophene-2,3-dicarboxylate
CID 154194749
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 5-(2-hydroxy-2-methoxyethyl)-4-nitrothiophene-2-carboxylate
CID 176656032
methyl 3-amino-7-nitro-1-benzothiophene-2-carboxylate
CID 12695141
methyl 4-(1-hydroxyethyl)-2-nitrobenzoate
CID 59164419
methyl 2-amino-5-nitrothiophene-3-carboxylate
CID 2737610
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
methyl 4-(1-fluoroethyl)-2-nitrobenzoate
CID 59164426
methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 5-(difluoromethyl)-6-methyl-3-nitropyridine-2-carboxylate
CID 133098779
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl (2R)-3-(5-bromo-2-nitroanilino)-2-methylpropanoate
CID 129386364

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate (CID 58679402) is methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate is COC(=O)c1sc(C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate?
The InChIKey is TZUXJZHMIGYLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-5(2)7-4-6(10(12)13)8(15-7)9(11)14-3/h4-5H,1-3H3.
What are the key properties of methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate?
methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate has a molecular weight of 229.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 58679402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).