7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride

C8H12ClNO4 — CID 43810853

IUPAC7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CCC(C(=O)O)(CC1)N2
InChIInChI=1S/C8H11NO4.ClH/c10-5(11)7-1-2-8(9-7,4-3-7)6(12)13;/h9H,1-4H2,(H,10,11)(H,12,13);1H
InChIKeyQLNSDTKJSNOJJK-UHFFFAOYSA-N
MW221.64 g/mol
LogP0.23
Rot. Bonds2

About 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride

7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride (PubChem CID 43810853) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride
PubChem CID43810853
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Name7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride
SMILESCl.O=C(O)C12CCC(C(=O)O)(CC1)N2
InChIInChI=1S/C8H11NO4.ClH/c10-5(11)7-1-2-8(9-7,4-3-7)6(12)13;/h9H,1-4H2,(H,10,11)(H,12,13);1H
InChIKeyQLNSDTKJSNOJJK-UHFFFAOYSA-N
XLogP0.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride?
The IUPAC name of 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride (CID 43810853) is 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride?
The canonical SMILES for 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride is Cl.O=C(O)C12CCC(C(=O)O)(CC1)N2.
What is the InChIKey of 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride?
The InChIKey is QLNSDTKJSNOJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4.ClH/c10-5(11)7-1-2-8(9-7,4-3-7)6(12)13;/h9H,1-4H2,(H,10,11)(H,12,13);1H.
What are the key properties of 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride?
7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride has a molecular weight of 221.64 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[2.2.1]heptane-1,4-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 43810853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).