methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate

C7H9FN3O2+ — CID 67968022

IUPACmethyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc(N)[n+](N)cc1F
InChIInChI=1S/C7H8FN3O2/c1-13-7(12)4-2-6(9)11(10)3-5(4)8/h2-3,9H,10H2,1H3/p+1
InChIKeyGILZSFVZNIRNPN-UHFFFAOYSA-O
MW186.17 g/mol
LogP-0.80
Rot. Bonds1

About methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate

methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate (PubChem CID 67968022) has the molecular formula C7H9FN3O2+ and a molecular weight of 186.17 g/mol. Its IUPAC name is methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate
PubChem CID67968022
Molecular FormulaC7H9FN3O2+
Molecular Weight186.17 g/mol
Exact Mass186.07
IUPAC Namemethyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1cc(N)[n+](N)cc1F
InChIInChI=1S/C7H8FN3O2/c1-13-7(12)4-2-6(9)11(10)3-5(4)8/h2-3,9H,10H2,1H3/p+1
InChIKeyGILZSFVZNIRNPN-UHFFFAOYSA-O
XLogP-0.80
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate?
The IUPAC name of methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate (CID 67968022) is methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate is COC(=O)c1cc(N)[n+](N)cc1F.
What is the InChIKey of methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate?
The InChIKey is GILZSFVZNIRNPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8FN3O2/c1-13-7(12)4-2-6(9)11(10)3-5(4)8/h2-3,9H,10H2,1H3/p+1.
What are the key properties of methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate?
methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate has a molecular weight of 186.17 g/mol, XLogP of -0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-diamino-5-fluoropyridin-1-ium-4-carboxylate is sourced from PubChem (CID 67968022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).