[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate

C13H10ClNO5 — CID 4207881

IUPAC[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate
SMILESO=C(CCl)OCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H10ClNO5/c14-7-13(16)19-8-11-5-6-12(20-11)9-1-3-10(4-2-9)15(17)18/h1-6H,7-8H2
InChIKeyZUSJCCJPRXAQCN-UHFFFAOYSA-N
MW295.68 g/mol
LogP3.14
Rot. Bonds5

About [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate

[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate (PubChem CID 4207881) has the molecular formula C13H10ClNO5 and a molecular weight of 295.68 g/mol. Its IUPAC name is [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate
PubChem CID4207881
Molecular FormulaC13H10ClNO5
Molecular Weight295.68 g/mol
Exact Mass295.02
IUPAC Name[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate
SMILESO=C(CCl)OCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H10ClNO5/c14-7-13(16)19-8-11-5-6-12(20-11)9-1-3-10(4-2-9)15(17)18/h1-6H,7-8H2
InChIKeyZUSJCCJPRXAQCN-UHFFFAOYSA-N
XLogP3.14
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
N-[[5-(4-nitrophenyl)furan-2-yl]methyl]propan-1-amine
CID 4973493
4-[5-[[2-(4-nitrobenzoyl)hydrazinyl]methyl]furan-2-yl]benzoic acid
CID 175002845
5-(4-nitrophenyl)furan-2-carbothioamide
CID 82118862
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
N-hydroxy-5-(4-nitrophenyl)furan-2-carboximidoyl chloride
CID 71391454
4-[5-[[2-(4-nitroanilino)ethylamino]methyl]furan-2-yl]benzoic acid
CID 17056083
2-methoxy-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956268
(1S)-1-[5-(4-nitrophenyl)furan-2-yl]ethanol
CID 177461578
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate?
The IUPAC name of [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate (CID 4207881) is [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate.
What is the SMILES notation for [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate?
The canonical SMILES for [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate is O=C(CCl)OCc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate?
The InChIKey is ZUSJCCJPRXAQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5/c14-7-13(16)19-8-11-5-6-12(20-11)9-1-3-10(4-2-9)15(17)18/h1-6H,7-8H2.
What are the key properties of [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate?
[5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate has a molecular weight of 295.68 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)furan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 4207881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).