(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate

C12H8ClNO4S — CID 2978048

IUPAC(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1cccs1
InChIInChI=1S/C12H8ClNO4S/c13-10-6-9(14(16)17)4-3-8(10)7-18-12(15)11-2-1-5-19-11/h1-6H,7H2
InChIKeyKAGOCAQUNOTUQD-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.67
Rot. Bonds4

About (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate

(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate (PubChem CID 2978048) has the molecular formula C12H8ClNO4S and a molecular weight of 297.72 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate
PubChem CID2978048
Molecular FormulaC12H8ClNO4S
Molecular Weight297.72 g/mol
Exact Mass296.99
IUPAC Name(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1cccs1
InChIInChI=1S/C12H8ClNO4S/c13-10-6-9(14(16)17)4-3-8(10)7-18-12(15)11-2-1-5-19-11/h1-6H,7H2
InChIKeyKAGOCAQUNOTUQD-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

(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate
CID 2977171
(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2977425
(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868
[3-(4-nitrophenoxy)phenyl]methyl thiophene-2-carboxylate
CID 5026526
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate
CID 2613480
2-[(2-chloro-4-nitrophenyl)methoxy]ethanamine
CID 62343808
(E)-3-(2-chloro-5-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 43352781
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate?
The IUPAC name of (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate (CID 2978048) is (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate.
What is the SMILES notation for (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate?
The canonical SMILES for (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1Cl)c1cccs1.
What is the InChIKey of (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate?
The InChIKey is KAGOCAQUNOTUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO4S/c13-10-6-9(14(16)17)4-3-8(10)7-18-12(15)11-2-1-5-19-11/h1-6H,7H2.
What are the key properties of (2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate?
(2-chloro-4-nitrophenyl)methyl thiophene-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-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate is sourced from PubChem (CID 2978048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).