cyclohexanecarboxylic acid;diiminoazanium

C7H14N3O2+ — CID 174800103

IUPACcyclohexanecarboxylic acid;diiminoazanium
SMILESN=[N+]=N.O=C(O)C1CCCCC1
InChIInChI=1S/C7H12O2.H2N3/c8-7(9)6-4-2-1-3-5-6;1-3-2/h6H,1-5H2,(H,8,9);1-2H/q;+1
InChIKeyDIPQIRABHFJTTL-UHFFFAOYSA-N
MW172.21 g/mol
LogP1.77
Rot. Bonds1

About cyclohexanecarboxylic acid;diiminoazanium

cyclohexanecarboxylic acid;diiminoazanium (PubChem CID 174800103) has the molecular formula C7H14N3O2+ and a molecular weight of 172.21 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;diiminoazanium.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;diiminoazanium
PubChem CID174800103
Molecular FormulaC7H14N3O2+
Molecular Weight172.21 g/mol
Exact Mass172.11
IUPAC Namecyclohexanecarboxylic acid;diiminoazanium
SMILESN=[N+]=N.O=C(O)C1CCCCC1
InChIInChI=1S/C7H12O2.H2N3/c8-7(9)6-4-2-1-3-5-6;1-3-2/h6H,1-5H2,(H,8,9);1-2H/q;+1
InChIKeyDIPQIRABHFJTTL-UHFFFAOYSA-N
XLogP1.77
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;diiminoazanium?
The IUPAC name of cyclohexanecarboxylic acid;diiminoazanium (CID 174800103) is cyclohexanecarboxylic acid;diiminoazanium.
What is the SMILES notation for cyclohexanecarboxylic acid;diiminoazanium?
The canonical SMILES for cyclohexanecarboxylic acid;diiminoazanium is N=[N+]=N.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;diiminoazanium?
The InChIKey is DIPQIRABHFJTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.H2N3/c8-7(9)6-4-2-1-3-5-6;1-3-2/h6H,1-5H2,(H,8,9);1-2H/q;+1.
What are the key properties of cyclohexanecarboxylic acid;diiminoazanium?
cyclohexanecarboxylic acid;diiminoazanium has a molecular weight of 172.21 g/mol, XLogP of 1.77, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;diiminoazanium is sourced from PubChem (CID 174800103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).