3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid

C9H9ClN2O3 — CID 65490498

IUPAC3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid
SMILESCc1ccnc(Cl)c1NC(=O)CC(=O)O
InChIInChI=1S/C9H9ClN2O3/c1-5-2-3-11-9(10)8(5)12-6(13)4-7(14)15/h2-3H,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyXRGRDYQEZHGHLP-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.46
Rot. Bonds3

About 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid

3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid (PubChem CID 65490498) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid
PubChem CID65490498
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid
SMILESCc1ccnc(Cl)c1NC(=O)CC(=O)O
InChIInChI=1S/C9H9ClN2O3/c1-5-2-3-11-9(10)8(5)12-6(13)4-7(14)15/h2-3H,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyXRGRDYQEZHGHLP-UHFFFAOYSA-N
XLogP1.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-methyl-3-pyridinyl)carbamic acid
CID 88545589
2-[2-[(2-chloro-4-methyl-3-pyridinyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570056
N-(2-chloro-4-methyl-3-pyridinyl)-3-(methylamino)propanamide
CID 65489682
4-amino-N-(2-chloro-4-methyl-3-pyridinyl)-4-methylpentanamide
CID 65491474
ethyl N-(2-chloro-4-methyl-3-pyridinyl)carbamate
CID 65490501
5-amino-N-(2-chloro-4-methyl-3-pyridinyl)-4-methylpentanamide
CID 82688748
6-amino-N-(2-chloro-4-methyl-3-pyridinyl)-4-methylhexanamide
CID 65490877
2-amino-N-(2-chloro-4-methyl-3-pyridinyl)-2-ethylbutanamide
CID 79812641
N-(2-chloro-4-methyl-3-pyridinyl)-2-piperazin-1-ylacetamide
CID 65489482
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-chloro-4-methyl-3-pyridinyl)acetamide
CID 79614972
4-(chloromethyl)-N-(2-chloro-4-methyl-3-pyridinyl)benzamide
CID 65489874
2-amino-N-(2-chloro-4-methyl-3-pyridinyl)-2-methylbutanamide
CID 79812255

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid (CID 65490498) is 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid is Cc1ccnc(Cl)c1NC(=O)CC(=O)O.
What is the InChIKey of 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid?
The InChIKey is XRGRDYQEZHGHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-5-2-3-11-9(10)8(5)12-6(13)4-7(14)15/h2-3H,4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid?
3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid has a molecular weight of 228.63 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methyl-3-pyridinyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 65490498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).