3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid

C10H8ClNO6 — CID 21396322

IUPAC3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
SMILESCOc1c(Cl)ccc([N+](=O)[O-])c1CC(=O)C(=O)O
InChIInChI=1S/C10H8ClNO6/c1-18-9-5(4-8(13)10(14)15)7(12(16)17)3-2-6(9)11/h2-3H,4H2,1H3,(H,14,15)
InChIKeyKNMDWKLVRHSWKX-UHFFFAOYSA-N
MW273.63 g/mol
LogP1.45
Rot. Bonds5

About 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid

3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid (PubChem CID 21396322) has the molecular formula C10H8ClNO6 and a molecular weight of 273.63 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
PubChem CID21396322
Molecular FormulaC10H8ClNO6
Molecular Weight273.63 g/mol
Exact Mass273.00
IUPAC Name3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
SMILESCOc1c(Cl)ccc([N+](=O)[O-])c1CC(=O)C(=O)O
InChIInChI=1S/C10H8ClNO6/c1-18-9-5(4-8(13)10(14)15)7(12(16)17)3-2-6(9)11/h2-3H,4H2,1H3,(H,14,15)
InChIKeyKNMDWKLVRHSWKX-UHFFFAOYSA-N
XLogP1.45
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.63
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
CID 21396339
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
2-(6-hydroxy-2-methoxy-3-nitrophenyl)acetic acid
CID 11770181
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid
CID 82629782
3-(2-chloro-6-methoxyphenyl)-2-oxopropanoic acid
CID 104816509
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
CID 18946990
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
2-amino-3-(2,3-dimethoxy-6-nitrophenyl)propanoic acid
CID 170879641

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid (CID 21396322) is 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid is COc1c(Cl)ccc([N+](=O)[O-])c1CC(=O)C(=O)O.
What is the InChIKey of 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid?
The InChIKey is KNMDWKLVRHSWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO6/c1-18-9-5(4-8(13)10(14)15)7(12(16)17)3-2-6(9)11/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid?
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid has a molecular weight of 273.63 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 21396322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).