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

C12H8ClNO6 — CID 919086

IUPAC5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H8ClNO6/c13-7-1-3-10(9(5-7)14(17)18)19-6-8-2-4-11(20-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyQEYBYUDBRCVEST-UHFFFAOYSA-N
MW297.65 g/mol
LogP3.12
Rot. Bonds5

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

5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 919086) has the molecular formula C12H8ClNO6 and a molecular weight of 297.65 g/mol. Its IUPAC name is 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
PubChem CID919086
Molecular FormulaC12H8ClNO6
Molecular Weight297.65 g/mol
Exact Mass297.00
IUPAC Name5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H8ClNO6/c13-7-1-3-10(9(5-7)14(17)18)19-6-8-2-4-11(20-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKeyQEYBYUDBRCVEST-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

5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid
CID 4681812
5-[(2,5-dichlorophenoxy)methyl]furan-2-carboxylic acid
CID 725870
5-[(4-chloro-2-nitrophenoxy)methyl]-N-[2-(4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 1269671
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 19540700
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565394
(E)-3-[5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-yl]-1-(3-methylphenyl)prop-2-en-1-one
CID 19570990
N-[(5-chloro-1H-indol-2-yl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 1231821

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid (CID 919086) is 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1.
What is the InChIKey of 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is QEYBYUDBRCVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO6/c13-7-1-3-10(9(5-7)14(17)18)19-6-8-2-4-11(20-8)12(15)16/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid?
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-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 5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 919086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).