3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid

C10H9ClN2O5 — CID 114897912

IUPAC3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O5/c1-5(10(15)16)9(14)12-7-4-6(11)2-3-8(7)13(17)18/h2-5H,1H3,(H,12,14)(H,15,16)
InChIKeyFIOIGCMLTKAQQY-UHFFFAOYSA-N
MW272.64 g/mol
LogP1.91
Rot. Bonds4

About 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid

3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid (PubChem CID 114897912) has the molecular formula C10H9ClN2O5 and a molecular weight of 272.64 g/mol. Its IUPAC name is 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
PubChem CID114897912
Molecular FormulaC10H9ClN2O5
Molecular Weight272.64 g/mol
Exact Mass272.02
IUPAC Name3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O5/c1-5(10(15)16)9(14)12-7-4-6(11)2-3-8(7)13(17)18/h2-5H,1H3,(H,12,14)(H,15,16)
InChIKeyFIOIGCMLTKAQQY-UHFFFAOYSA-N
XLogP1.91
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.64
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
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2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
2-(5-chloro-2-nitroanilino)-2-cyclopropylacetic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid (CID 114897912) is 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid?
The InChIKey is FIOIGCMLTKAQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5/c1-5(10(15)16)9(14)12-7-4-6(11)2-3-8(7)13(17)18/h2-5H,1H3,(H,12,14)(H,15,16).
What are the key properties of 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid?
3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid has a molecular weight of 272.64 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitroanilino)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).