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

C9H7ClN2O5 — CID 62231127

IUPAC3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H7ClN2O5/c10-6-2-1-5(12(16)17)3-7(6)11-8(13)4-9(14)15/h1-3H,4H2,(H,11,13)(H,14,15)
InChIKeyYLNJNFALLRCCRV-UHFFFAOYSA-N
MW258.62 g/mol
LogP1.66
Rot. Bonds4

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

3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid (PubChem CID 62231127) has the molecular formula C9H7ClN2O5 and a molecular weight of 258.62 g/mol. Its IUPAC name is 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
PubChem CID62231127
Molecular FormulaC9H7ClN2O5
Molecular Weight258.62 g/mol
Exact Mass258.00
IUPAC Name3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C9H7ClN2O5/c10-6-2-1-5(12(16)17)3-7(6)11-8(13)4-9(14)15/h1-3H,4H2,(H,11,13)(H,14,15)
InChIKeyYLNJNFALLRCCRV-UHFFFAOYSA-N
XLogP1.66
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 51.66
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

N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27156159
N-(2-chloro-5-nitrophenyl)-2-(4-chlorophenyl)acetamide
CID 4048119
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
N-(2-chloro-5-nitrophenyl)-4-hydroxybutanamide
CID 79200872
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862
N-(2-chloro-5-nitrophenyl)-2-(4-phenylphenyl)acetamide
CID 92556751
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-[(2-chloro-5-nitrophenyl)carbamoylamino]oxyacetic acid
CID 113498327
N-(2-chloro-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627699

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid (CID 62231127) is 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid is O=C(O)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid?
The InChIKey is YLNJNFALLRCCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O5/c10-6-2-1-5(12(16)17)3-7(6)11-8(13)4-9(14)15/h1-3H,4H2,(H,11,13)(H,14,15).
What are the key properties of 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid?
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid has a molecular weight of 258.62 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid is sourced from PubChem (CID 62231127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).