[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium

C12H15N3O2+2 — CID 162778783

IUPAC[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
SMILES[NH3+][C@H](CC[n+]1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C12H13N3O2/c13-10(12(16)17)6-8-15-7-5-9-3-1-2-4-11(9)14-15/h1-5,7,10H,6,8,13H2/p+2/t10-/m1/s1
InChIKeyMOFGHBYFVYRMHJ-SNVBAGLBSA-P
MW233.27 g/mol
LogP-0.39
Rot. Bonds4

About [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium

[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium (PubChem CID 162778783) has the molecular formula C12H15N3O2+2 and a molecular weight of 233.27 g/mol. Its IUPAC name is [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium.

Molecular Properties

Compound Name[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
PubChem CID162778783
Molecular FormulaC12H15N3O2+2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium
SMILES[NH3+][C@H](CC[n+]1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C12H13N3O2/c13-10(12(16)17)6-8-15-7-5-9-3-1-2-4-11(9)14-15/h1-5,7,10H,6,8,13H2/p+2/t10-/m1/s1
InChIKeyMOFGHBYFVYRMHJ-SNVBAGLBSA-P
XLogP-0.39
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-cinnolin-2-ium-2-ylbutane-2-sulfonate
CID 151644958
benzyl 4-cinnolin-2-ium-2-yl-2-(phenylmethoxycarbonylamino)butanoate iodide
CID 175154509
cinnolin-2-ium-2-ylmethyl hydrogen sulfate
CID 149401801
(2,2,2-trifluoroacetyl) (2S)-2-amino-3-cinnolin-2-ium-2-ylpropanoate
CID 154943795
2-cinnolin-2-ium-2-yl-N-methylsulfonylacetamide bromide
CID 156780707
2-(3-diethoxyphosphorylpropyl)cinnolin-2-ium
CID 175163505
2,2-dichloroacetic acid;quinoline
CID 173189076
2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-ylmethyl)cinnolin-2-ium
CID 162778773
1-(4-fluorophenyl)-3-phenyl-4-quinolin-2-ylbutan-1-one
CID 52937193
carbonic acid;quinoline
CID 23206844
2-chloro-3-quinolin-3-yloxypropanoic acid
CID 107387997
acridine;2,2-diphenylacetic acid
CID 139120811

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium?
The IUPAC name of [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium (CID 162778783) is [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium.
What is the SMILES notation for [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium?
The canonical SMILES for [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium is [NH3+][C@H](CC[n+]1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium?
The InChIKey is MOFGHBYFVYRMHJ-SNVBAGLBSA-P. The full InChI is InChI=1S/C12H13N3O2/c13-10(12(16)17)6-8-15-7-5-9-3-1-2-4-11(9)14-15/h1-5,7,10H,6,8,13H2/p+2/t10-/m1/s1.
What are the key properties of [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium?
[(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium has a molecular weight of 233.27 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-carboxy-3-cinnolin-2-ium-2-ylpropyl]azanium is sourced from PubChem (CID 162778783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).