3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid

C13H8ClNO6 — CID 170887197

IUPAC3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H8ClNO6/c14-8-2-1-7(5-9(8)15(19)20)11-3-4-12(21-11)10(16)6-13(17)18/h1-5H,6H2,(H,17,18)
InChIKeyWZLQJRGFMZRGAY-UHFFFAOYSA-N
MW309.66 g/mol
LogP3.17
Rot. Bonds5

About 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid

3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid (PubChem CID 170887197) has the molecular formula C13H8ClNO6 and a molecular weight of 309.66 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid
PubChem CID170887197
Molecular FormulaC13H8ClNO6
Molecular Weight309.66 g/mol
Exact Mass309.00
IUPAC Name3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C13H8ClNO6/c14-8-2-1-7(5-9(8)15(19)20)11-3-4-12(21-11)10(16)6-13(17)18/h1-5H,6H2,(H,17,18)
InChIKeyWZLQJRGFMZRGAY-UHFFFAOYSA-N
XLogP3.17
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.66
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
CID 68606562
1-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-N-methylmethanamine
CID 107812054
ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate
CID 170885336
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
2-[2-(4-chloro-3-nitrophenyl)-4-oxochromen-8-yl]acetic acid
CID 19897271
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5219209
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
2-[4-(4-chloro-3-nitrophenyl)sulfanylphenyl]acetic acid
CID 91876949
N-(2-chloro-5-nitrophenyl)-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 23819573
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2902849

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid (CID 170887197) is 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid is O=C(O)CC(=O)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid?
The InChIKey is WZLQJRGFMZRGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO6/c14-8-2-1-7(5-9(8)15(19)20)11-3-4-12(21-11)10(16)6-13(17)18/h1-5H,6H2,(H,17,18).
What are the key properties of 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid?
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid has a molecular weight of 309.66 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid is sourced from PubChem (CID 170887197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).