7-[(4-cyano-2-pyridinyl)amino]heptanoic acid

C13H17N3O2 — CID 24701051

IUPAC7-[(4-cyano-2-pyridinyl)amino]heptanoic acid
SMILESN#Cc1ccnc(NCCCCCCC(=O)O)c1
InChIInChI=1S/C13H17N3O2/c14-10-11-6-8-16-12(9-11)15-7-4-2-1-3-5-13(17)18/h6,8-9H,1-5,7H2,(H,15,16)(H,17,18)
InChIKeyMPWKSJSDUHHZDQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.40
Rot. Bonds8

About 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid

7-[(4-cyano-2-pyridinyl)amino]heptanoic acid (PubChem CID 24701051) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(4-cyano-2-pyridinyl)amino]heptanoic acid
PubChem CID24701051
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name7-[(4-cyano-2-pyridinyl)amino]heptanoic acid
SMILESN#Cc1ccnc(NCCCCCCC(=O)O)c1
InChIInChI=1S/C13H17N3O2/c14-10-11-6-8-16-12(9-11)15-7-4-2-1-3-5-13(17)18/h6,8-9H,1-5,7H2,(H,15,16)(H,17,18)
InChIKeyMPWKSJSDUHHZDQ-UHFFFAOYSA-N
XLogP2.40
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.40
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-[(4-cyano-2-pyridinyl)amino]heptanoic acid?
The IUPAC name of 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid (CID 24701051) is 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid.
What is the SMILES notation for 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid?
The canonical SMILES for 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid is N#Cc1ccnc(NCCCCCCC(=O)O)c1.
What is the InChIKey of 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid?
The InChIKey is MPWKSJSDUHHZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-10-11-6-8-16-12(9-11)15-7-4-2-1-3-5-13(17)18/h6,8-9H,1-5,7H2,(H,15,16)(H,17,18).
What are the key properties of 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid?
7-[(4-cyano-2-pyridinyl)amino]heptanoic acid has a molecular weight of 247.30 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-cyano-2-pyridinyl)amino]heptanoic acid is sourced from PubChem (CID 24701051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).