1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone

C13H10ClNO4S — CID 115964215

IUPAC1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(OCc2ccccc2Cl)s1
InChIInChI=1S/C13H10ClNO4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-7-9-4-2-3-5-10(9)14/h2-6H,7H2,1H3
InChIKeyFVKBVRXRKAVLCW-UHFFFAOYSA-N
MW311.75 g/mol
LogP4.09
Rot. Bonds5

About 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone

1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964215) has the molecular formula C13H10ClNO4S and a molecular weight of 311.75 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
PubChem CID115964215
Molecular FormulaC13H10ClNO4S
Molecular Weight311.75 g/mol
Exact Mass311.00
IUPAC Name1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(OCc2ccccc2Cl)s1
InChIInChI=1S/C13H10ClNO4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-7-9-4-2-3-5-10(9)14/h2-6H,7H2,1H3
InChIKeyFVKBVRXRKAVLCW-UHFFFAOYSA-N
XLogP4.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 54.09
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

1-(5-butoxy-4-nitrothiophen-2-yl)ethanone
CID 112623154
1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964241
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
1-[4-nitro-5-(4-propan-2-ylphenoxy)thiophen-2-yl]ethanone
CID 115964230
[4-[(2-chlorophenyl)methoxy]-2-nitrophenoxy]-methylcarbamic acid
CID 157318885
(2-chlorophenyl)methyl 5-nitrothiophene-2-carboxylate
CID 2613480
(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681745
6-[(2-chlorophenyl)methoxy]-5-nitroimidazo[2,1-b][1,3]thiazole
CID 16780125
1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone
CID 79211794
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone (CID 115964215) is 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(OCc2ccccc2Cl)s1.
What is the InChIKey of 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is FVKBVRXRKAVLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO4S/c1-8(16)12-6-11(15(17)18)13(20-12)19-7-9-4-2-3-5-10(9)14/h2-6H,7H2,1H3.
What are the key properties of 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone?
1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 311.75 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chlorophenyl)methoxy]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).