5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid

C13H10ClNO6 — CID 62113250

IUPAC5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(COc2ccc([N+](=O)[O-])c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H10ClNO6/c1-7-10(13(16)17)4-9(21-7)6-20-8-2-3-12(15(18)19)11(14)5-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyGAKCFBHLKAZWOK-UHFFFAOYSA-N
MW311.68 g/mol
LogP3.43
Rot. Bonds5

About 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid

5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 62113250) has the molecular formula C13H10ClNO6 and a molecular weight of 311.68 g/mol. Its IUPAC name is 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID62113250
Molecular FormulaC13H10ClNO6
Molecular Weight311.68 g/mol
Exact Mass311.02
IUPAC Name5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(COc2ccc([N+](=O)[O-])c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C13H10ClNO6/c1-7-10(13(16)17)4-9(21-7)6-20-8-2-3-12(15(18)19)11(14)5-8/h2-5H,6H2,1H3,(H,16,17)
InChIKeyGAKCFBHLKAZWOK-UHFFFAOYSA-N
XLogP3.43
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.68
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
5-[(3-chloro-4-nitrophenoxy)methyl]furan-2-carbohydrazide
CID 63570004
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
5-[(3-carbamoylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477198
5-[(3-chloro-4-cyanophenoxy)methyl]-2-methylfuran-3-carbohydrazide
CID 102724830
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
4-(3-chloro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 76974995
2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394487

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid (CID 62113250) is 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(COc2ccc([N+](=O)[O-])c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is GAKCFBHLKAZWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO6/c1-7-10(13(16)17)4-9(21-7)6-20-8-2-3-12(15(18)19)11(14)5-8/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid?
5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 311.68 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 62113250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).