2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid

C11H14ClN3O4 — CID 4615864

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14ClN3O4/c1-6(2)5-7(11(16)17)13-10-8(15(18)19)3-4-9(12)14-10/h3-4,6-7H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyPSGYVQOROPUUSH-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.55
Rot. Bonds6

About 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid

2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid (PubChem CID 4615864) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
PubChem CID4615864
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
SMILESCC(C)CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H14ClN3O4/c1-6(2)5-7(11(16)17)13-10-8(15(18)19)3-4-9(12)14-10/h3-4,6-7H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyPSGYVQOROPUUSH-UHFFFAOYSA-N
XLogP2.55
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid (CID 4615864) is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid is CC(C)CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
The InChIKey is PSGYVQOROPUUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-6(2)5-7(11(16)17)13-10-8(15(18)19)3-4-9(12)14-10/h3-4,6-7H,5H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid?
2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid has a molecular weight of 287.70 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 4615864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).