5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid

C12H8ClNO5 — CID 17015024

IUPAC5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H8ClNO5/c1-6-9(12(15)16)5-11(19-6)8-3-2-7(13)4-10(8)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyKKWUODVZVWIOFF-UHFFFAOYSA-N
MW281.65 g/mol
LogP3.51
Rot. Bonds3

About 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid

5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid (PubChem CID 17015024) has the molecular formula C12H8ClNO5 and a molecular weight of 281.65 g/mol. Its IUPAC name is 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
PubChem CID17015024
Molecular FormulaC12H8ClNO5
Molecular Weight281.65 g/mol
Exact Mass281.01
IUPAC Name5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
SMILESCc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H8ClNO5/c1-6-9(12(15)16)5-11(19-6)8-3-2-7(13)4-10(8)14(17)18/h2-5H,1H3,(H,15,16)
InChIKeyKKWUODVZVWIOFF-UHFFFAOYSA-N
XLogP3.51
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chloro-2-nitrophenyl)-N-(2-ethylphenyl)-2-methylfuran-3-carboxamide
CID 7464341
2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole
CID 7464926
5-(2-chlorophenyl)-2-methylfuran-3-carboxylic acid
CID 4237243
2-(4-chloro-2-nitrophenyl)-5-ethylfuran
CID 121010413
5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid
CID 159745020
1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone
CID 101497321
5-chloro-2-(3,4-dinitrophenyl)benzoic acid
CID 174261890
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]prop-2-enehydrazide
CID 91675713
5-(4-chloro-2-nitrophenyl)-N-phenylfuran-2-carboxamide
CID 2986929
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid (CID 17015024) is 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid is Cc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is KKWUODVZVWIOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO5/c1-6-9(12(15)16)5-11(19-6)8-3-2-7(13)4-10(8)14(17)18/h2-5H,1H3,(H,15,16).
What are the key properties of 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid?
5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 281.65 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 17015024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).