(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate

C12H8ClNO4S — CID 2613480

IUPAC(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1ccccc1Cl)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H8ClNO4S/c13-9-4-2-1-3-8(9)7-18-12(15)10-5-6-11(19-10)14(16)17/h1-6H,7H2
InChIKeyKUKYSSYFGUEGNQ-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.67
Rot. Bonds4

About (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate

(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate (PubChem CID 2613480) has the molecular formula C12H8ClNO4S and a molecular weight of 297.72 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate
PubChem CID2613480
Molecular FormulaC12H8ClNO4S
Molecular Weight297.72 g/mol
Exact Mass296.99
IUPAC Name(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate
SMILESO=C(OCc1ccccc1Cl)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H8ClNO4S/c13-9-4-2-1-3-8(9)7-18-12(15)10-5-6-11(19-10)14(16)17/h1-6H,7H2
InChIKeyKUKYSSYFGUEGNQ-UHFFFAOYSA-N
XLogP3.67
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.67
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

(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
CID 18079292
[(E)-but-2-enyl] 5-nitrothiophene-2-carboxylate
CID 55476064
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 30474601
[2-(benzylamino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 4651019
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate
CID 2978048
(2-chlorophenyl)methyl 6-chloropyridazine-3-carboxylate
CID 63840334
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-nitrothiophene-2-carboxylate
CID 2613317
[2-oxo-2-(4-phenylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 2612182
(2-chlorophenyl)-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 46456186
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 7860965
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 7459085

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate (CID 2613480) is (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate is O=C(OCc1ccccc1Cl)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate?
The InChIKey is KUKYSSYFGUEGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4S/c13-9-4-2-1-3-8(9)7-18-12(15)10-5-6-11(19-10)14(16)17/h1-6H,7H2.
What are the key properties of (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate?
(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate has a molecular weight of 297.72 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2613480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).