5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid

C11H5Cl2NO5 — CID 745871

IUPAC5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C11H5Cl2NO5/c12-6-3-5(14(17)18)4-7(13)10(6)8-1-2-9(19-8)11(15)16/h1-4H,(H,15,16)
InChIKeyBFXJURJPVKFDPR-UHFFFAOYSA-N
MW302.07 g/mol
LogP3.86
Rot. Bonds3

About 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid

5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid (PubChem CID 745871) has the molecular formula C11H5Cl2NO5 and a molecular weight of 302.07 g/mol. Its IUPAC name is 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid
PubChem CID745871
Molecular FormulaC11H5Cl2NO5
Molecular Weight302.07 g/mol
Exact Mass300.95
IUPAC Name5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C11H5Cl2NO5/c12-6-3-5(14(17)18)4-7(13)10(6)8-1-2-9(19-8)11(15)16/h1-4H,(H,15,16)
InChIKeyBFXJURJPVKFDPR-UHFFFAOYSA-N
XLogP3.86
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.07
LogP ≤ 53.86
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-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728
5-(2,6-dichloro-4-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 106891240
5-(2,6-dichloro-4-nitrophenyl)-N-[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[5-(2,6-dichloro-4-nitrophenyl)furan-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 166611771
5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
CID 68606562
5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
5-(3-chloro-4-methylphenyl)furan-2-carboxylic acid
CID 921170
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
5-(2,3,4,5,6-pentamethylphenyl)furan-2-carboxylic acid
CID 63424237
5-(2-chlorophenyl)furan-2-carboxylic acid
CID 784625
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
5-(2-chloro-4-nitrophenyl)-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 9075068
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid
CID 170887197

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid (CID 745871) is 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid is O=C(O)c1ccc(-c2c(Cl)cc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid?
The InChIKey is BFXJURJPVKFDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2NO5/c12-6-3-5(14(17)18)4-7(13)10(6)8-1-2-9(19-8)11(15)16/h1-4H,(H,15,16).
What are the key properties of 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid?
5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid has a molecular weight of 302.07 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid is sourced from PubChem (CID 745871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).