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

C12H8ClNO6 — CID 43394454

IUPAC2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H8ClNO6/c13-9-5-7(14(17)18)1-2-10(9)20-6-11-8(12(15)16)3-4-19-11/h1-5H,6H2,(H,15,16)
InChIKeySHNOEEQMTDLYDY-UHFFFAOYSA-N
MW297.65 g/mol
LogP3.12
Rot. Bonds5

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

2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 43394454) has the molecular formula C12H8ClNO6 and a molecular weight of 297.65 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid
PubChem CID43394454
Molecular FormulaC12H8ClNO6
Molecular Weight297.65 g/mol
Exact Mass297.00
IUPAC Name2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H8ClNO6/c13-9-5-7(14(17)18)1-2-10(9)20-6-11-8(12(15)16)3-4-19-11/h1-5H,6H2,(H,15,16)
InChIKeySHNOEEQMTDLYDY-UHFFFAOYSA-N
XLogP3.12
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 53.12
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-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473
3-[(2-chloro-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63639492
2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid
CID 60709413
2-[(3,4-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 43419560
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-(2-chloro-4-nitrophenoxy)-1-(furan-2-yl)ethanone
CID 60626106
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
5-chloro-2-(2-chloro-4-nitrophenoxy)pyridine-4-carboxylic acid
CID 114916898
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
methyl 2-[(2-chloro-4-cyanophenoxy)methyl]furan-3-carboxylate
CID 31125107
5-[(2-chloro-4-nitrophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 63576481

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid (CID 43394454) is 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is SHNOEEQMTDLYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO6/c13-9-5-7(14(17)18)1-2-10(9)20-6-11-8(12(15)16)3-4-19-11/h1-5H,6H2,(H,15,16).
What are the key properties of 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 297.65 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43394454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).