7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid

C12H17ClN2O2 — CID 24694576

IUPAC7-[(3-chloro-2-pyridinyl)amino]heptanoic acid
SMILESC1=CC(=C(N=C1)NCCCCCCC(=O)O)Cl
InChIInChI=1S/C12H17ClN2O2/c13-10-6-5-9-15-12(10)14-8-4-2-1-3-7-11(16)17/h5-6,9H,1-4,7-8H2,(H,14,15)(H,16,17)
InChIKeyNKYWESMZAIBAJG-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.90
Rot. Bonds8

About 7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid

7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid (PubChem CID 24694576) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 7-[(3-chloro-2-pyridinyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid
PubChem CID24694576
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name7-[(3-chloro-2-pyridinyl)amino]heptanoic acid
SMILESC1=CC(=C(N=C1)NCCCCCCC(=O)O)Cl
InChIInChI=1S/C12H17ClN2O2/c13-10-6-5-9-15-12(10)14-8-4-2-1-3-7-11(16)17/h5-6,9H,1-4,7-8H2,(H,14,15)(H,16,17)
InChIKeyNKYWESMZAIBAJG-UHFFFAOYSA-N
XLogP2.90
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity227

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid?
The IUPAC name of 7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid (CID 24694576) is 7-[(3-chloro-2-pyridinyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid?
The canonical SMILES for 7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid is C1=CC(=C(N=C1)NCCCCCCC(=O)O)Cl.
What is the InChIKey of 7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid?
The InChIKey is NKYWESMZAIBAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c13-10-6-5-9-15-12(10)14-8-4-2-1-3-7-11(16)17/h5-6,9H,1-4,7-8H2,(H,14,15)(H,16,17).
What are the key properties of 7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid?
7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid has a molecular weight of 256.73 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-Chloro-2-pyridinyl)amino]heptanoic acid is sourced from PubChem (CID 24694576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).