diaminomethylideneazanium;furan-2-carboxylate

C6H9N3O3 — CID 135397779

IUPACdiaminomethylideneazanium;furan-2-carboxylate
SMILESNC(N)=[NH2+].O=C([O-])c1ccco1
InChIInChI=1S/C5H4O3.CH5N3/c6-5(7)4-2-1-3-8-4;2-1(3)4/h1-3H,(H,6,7);(H5,2,3,4)
InChIKeyJSUWHNRQUVDGRV-UHFFFAOYSA-N
MW171.16 g/mol
LogP-3.34
Rot. Bonds1

About diaminomethylideneazanium;furan-2-carboxylate

diaminomethylideneazanium;furan-2-carboxylate (PubChem CID 135397779) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is diaminomethylideneazanium;furan-2-carboxylate.

Molecular Properties

Compound Namediaminomethylideneazanium;furan-2-carboxylate
PubChem CID135397779
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namediaminomethylideneazanium;furan-2-carboxylate
SMILESNC(N)=[NH2+].O=C([O-])c1ccco1
InChIInChI=1S/C5H4O3.CH5N3/c6-5(7)4-2-1-3-8-4;2-1(3)4/h1-3H,(H,6,7);(H5,2,3,4)
InChIKeyJSUWHNRQUVDGRV-UHFFFAOYSA-N
XLogP-3.34
TPSA130.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-3.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylideneazanium;furan-2-carboxylate?
The IUPAC name of diaminomethylideneazanium;furan-2-carboxylate (CID 135397779) is diaminomethylideneazanium;furan-2-carboxylate.
What is the SMILES notation for diaminomethylideneazanium;furan-2-carboxylate?
The canonical SMILES for diaminomethylideneazanium;furan-2-carboxylate is NC(N)=[NH2+].O=C([O-])c1ccco1.
What is the InChIKey of diaminomethylideneazanium;furan-2-carboxylate?
The InChIKey is JSUWHNRQUVDGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3.CH5N3/c6-5(7)4-2-1-3-8-4;2-1(3)4/h1-3H,(H,6,7);(H5,2,3,4).
What are the key properties of diaminomethylideneazanium;furan-2-carboxylate?
diaminomethylideneazanium;furan-2-carboxylate has a molecular weight of 171.16 g/mol, XLogP of -3.34, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylideneazanium;furan-2-carboxylate is sourced from PubChem (CID 135397779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).