7-pyridin-3-ylheptanoic acid;hydrochloride

C12H18ClNO2 — CID 12904548

IUPAC7-pyridin-3-ylheptanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCCc1cccnc1
InChIInChI=1S/C12H17NO2.ClH/c14-12(15)8-4-2-1-3-6-11-7-5-9-13-10-11;/h5,7,9-10H,1-4,6,8H2,(H,14,15);1H
InChIKeyCGAYTMGVOZNENV-UHFFFAOYSA-N
MW243.73 g/mol
LogP3.08
Rot. Bonds7

About 7-pyridin-3-ylheptanoic acid;hydrochloride

7-pyridin-3-ylheptanoic acid;hydrochloride (PubChem CID 12904548) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 7-pyridin-3-ylheptanoic acid;hydrochloride.

Molecular Properties

Compound Name7-pyridin-3-ylheptanoic acid;hydrochloride
PubChem CID12904548
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name7-pyridin-3-ylheptanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCCc1cccnc1
InChIInChI=1S/C12H17NO2.ClH/c14-12(15)8-4-2-1-3-6-11-7-5-9-13-10-11;/h5,7,9-10H,1-4,6,8H2,(H,14,15);1H
InChIKeyCGAYTMGVOZNENV-UHFFFAOYSA-N
XLogP3.08
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-pyridin-3-ylheptanoic acid;hydrochloride?
The IUPAC name of 7-pyridin-3-ylheptanoic acid;hydrochloride (CID 12904548) is 7-pyridin-3-ylheptanoic acid;hydrochloride.
What is the SMILES notation for 7-pyridin-3-ylheptanoic acid;hydrochloride?
The canonical SMILES for 7-pyridin-3-ylheptanoic acid;hydrochloride is Cl.O=C(O)CCCCCCc1cccnc1.
What is the InChIKey of 7-pyridin-3-ylheptanoic acid;hydrochloride?
The InChIKey is CGAYTMGVOZNENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c14-12(15)8-4-2-1-3-6-11-7-5-9-13-10-11;/h5,7,9-10H,1-4,6,8H2,(H,14,15);1H.
What are the key properties of 7-pyridin-3-ylheptanoic acid;hydrochloride?
7-pyridin-3-ylheptanoic acid;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-3-ylheptanoic acid;hydrochloride is sourced from PubChem (CID 12904548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).