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

C8H8ClN3O4 — CID 3700374

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H8ClN3O4/c1-4(8(13)14)10-7-5(12(15)16)2-3-6(9)11-7/h2-4H,1H3,(H,10,11)(H,13,14)
InChIKeyBIKAQDFSUOACQG-UHFFFAOYSA-N
MW245.62 g/mol
LogP1.53
Rot. Bonds4

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

2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid (PubChem CID 3700374) has the molecular formula C8H8ClN3O4 and a molecular weight of 245.62 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid
PubChem CID3700374
Molecular FormulaC8H8ClN3O4
Molecular Weight245.62 g/mol
Exact Mass245.02
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid
SMILESCC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C8H8ClN3O4/c1-4(8(13)14)10-7-5(12(15)16)2-3-6(9)11-7/h2-4H,1H3,(H,10,11)(H,13,14)
InChIKeyBIKAQDFSUOACQG-UHFFFAOYSA-N
XLogP1.53
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.62
LogP ≤ 51.53
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]propanoic acid?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid (CID 3700374) is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid is CC(Nc1nc(Cl)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid?
The InChIKey is BIKAQDFSUOACQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O4/c1-4(8(13)14)10-7-5(12(15)16)2-3-6(9)11-7/h2-4H,1H3,(H,10,11)(H,13,14).
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid?
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propanoic acid has a molecular weight of 245.62 g/mol, XLogP of 1.53, 4 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]propanoic acid is sourced from PubChem (CID 3700374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).