methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate

C12H8ClNO4S — CID 107361313

IUPACmethyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2sccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClNO4S/c1-18-12(15)8-4-7(5-9(6-8)14(16)17)11-10(13)2-3-19-11/h2-6H,1H3
InChIKeyILYOUVFCMSOBDC-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.76
Rot. Bonds3

About methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate

methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate (PubChem CID 107361313) has the molecular formula C12H8ClNO4S and a molecular weight of 297.72 g/mol. Its IUPAC name is methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
PubChem CID107361313
Molecular FormulaC12H8ClNO4S
Molecular Weight297.72 g/mol
Exact Mass296.99
IUPAC Namemethyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(-c2sccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClNO4S/c1-18-12(15)8-4-7(5-9(6-8)14(16)17)11-10(13)2-3-19-11/h2-6H,1H3
InChIKeyILYOUVFCMSOBDC-UHFFFAOYSA-N
XLogP3.76
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.76
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

methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 3-(3-chloro-5-fluorophenyl)-5-nitrobenzoate
CID 75488454
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 3-(4-fluoro-2-methylphenyl)-5-nitrobenzoate
CID 115512405
methyl 3-nitro-5-(6-oxo-4,5-dihydrothieno[2,3-c]pyrrol-2-yl)benzoate
CID 167785734
methyl 3-(3-formyl-4-hydroxyphenyl)-5-nitrobenzoate
CID 122358592
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-nitro-5-(1,3-thiazol-2-ylmethyl)benzoate
CID 113326121
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
methyl 3-(4,5-dimethyl-1,3-thiazol-2-yl)-5-nitrobenzoate
CID 167798872
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate (CID 107361313) is methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate is COC(=O)c1cc(-c2sccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate?
The InChIKey is ILYOUVFCMSOBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4S/c1-18-12(15)8-4-7(5-9(6-8)14(16)17)11-10(13)2-3-19-11/h2-6H,1H3.
What are the key properties of methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate?
methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate has a molecular weight of 297.72 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorothiophen-2-yl)-5-nitrobenzoate is sourced from PubChem (CID 107361313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).