3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid

C10H10ClN3O4 — CID 174672537

IUPAC3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid
SMILESNC(=O)c1ccc(Cl)nc1NC(C=O)CC(=O)O
InChIInChI=1S/C10H10ClN3O4/c11-7-2-1-6(9(12)18)10(14-7)13-5(4-15)3-8(16)17/h1-2,4-5H,3H2,(H2,12,18)(H,13,14)(H,16,17)
InChIKeyREOZOEDCSOBWKH-UHFFFAOYSA-N
MW271.66 g/mol
LogP0.29
Rot. Bonds6

About 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid

3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid (PubChem CID 174672537) has the molecular formula C10H10ClN3O4 and a molecular weight of 271.66 g/mol. Its IUPAC name is 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid
PubChem CID174672537
Molecular FormulaC10H10ClN3O4
Molecular Weight271.66 g/mol
Exact Mass271.04
IUPAC Name3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid
SMILESNC(=O)c1ccc(Cl)nc1NC(C=O)CC(=O)O
InChIInChI=1S/C10H10ClN3O4/c11-7-2-1-6(9(12)18)10(14-7)13-5(4-15)3-8(16)17/h1-2,4-5H,3H2,(H2,12,18)(H,13,14)(H,16,17)
InChIKeyREOZOEDCSOBWKH-UHFFFAOYSA-N
XLogP0.29
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid (CID 174672537) is 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid is NC(=O)c1ccc(Cl)nc1NC(C=O)CC(=O)O.
What is the InChIKey of 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid?
The InChIKey is REOZOEDCSOBWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O4/c11-7-2-1-6(9(12)18)10(14-7)13-5(4-15)3-8(16)17/h1-2,4-5H,3H2,(H2,12,18)(H,13,14)(H,16,17).
What are the key properties of 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid?
3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid has a molecular weight of 271.66 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyl-6-chloro-2-pyridinyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 174672537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).