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

C10H8ClNO5 — CID 21396339

IUPAC3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1CC(=O)C(=O)O
InChIInChI=1S/C10H8ClNO5/c1-5-6(4-9(13)10(14)15)8(12(16)17)3-2-7(5)11/h2-3H,4H2,1H3,(H,14,15)
InChIKeyMYUADAYVIYYEFZ-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.75
Rot. Bonds4

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

3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid (PubChem CID 21396339) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
PubChem CID21396339
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Name3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1CC(=O)C(=O)O
InChIInChI=1S/C10H8ClNO5/c1-5-6(4-9(13)10(14)15)8(12(16)17)3-2-7(5)11/h2-3H,4H2,1H3,(H,14,15)
InChIKeyMYUADAYVIYYEFZ-UHFFFAOYSA-N
XLogP1.75
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
CID 18946990
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
CID 21396322
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
3-chloro-2-methyl-6-nitrobenzamide
CID 131072971
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
2-(6-chloro-3-methyl-2-nitrophenyl)acetic acid
CID 131618549
1-chloro-2-methyl-3-nitrobenzene
CID 6740
(2,3-dichloro-6-nitrophenyl)methanol
CID 11160370
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
2-(4-chloro-2-methyl-3-nitrophenyl)acetic acid
CID 118833851
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid (CID 21396339) is 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid is Cc1c(Cl)ccc([N+](=O)[O-])c1CC(=O)C(=O)O.
What is the InChIKey of 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid?
The InChIKey is MYUADAYVIYYEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c1-5-6(4-9(13)10(14)15)8(12(16)17)3-2-7(5)11/h2-3H,4H2,1H3,(H,14,15).
What are the key properties of 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid?
3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid has a molecular weight of 257.63 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 21396339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).