3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide

C12H11FN4O2 — CID 25125800

IUPAC3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide
SMILESNC(N)=NC(=O)c1oc(-c2cccc(F)c2)cc1N
InChIInChI=1S/C12H11FN4O2/c13-7-3-1-2-6(4-7)9-5-8(14)10(19-9)11(18)17-12(15)16/h1-5H,14H2,(H4,15,16,17,18)
InChIKeyMOZGLRKRGKZGSC-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.08
Rot. Bonds2

About 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide

3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide (PubChem CID 25125800) has the molecular formula C12H11FN4O2 and a molecular weight of 262.24 g/mol. Its IUPAC name is 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide
PubChem CID25125800
Molecular FormulaC12H11FN4O2
Molecular Weight262.24 g/mol
Exact Mass262.09
IUPAC Name3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide
SMILESNC(N)=NC(=O)c1oc(-c2cccc(F)c2)cc1N
InChIInChI=1S/C12H11FN4O2/c13-7-3-1-2-6(4-7)9-5-8(14)10(19-9)11(18)17-12(15)16/h1-5H,14H2,(H4,15,16,17,18)
InChIKeyMOZGLRKRGKZGSC-UHFFFAOYSA-N
XLogP1.08
TPSA120.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.08
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 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide?
The IUPAC name of 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide (CID 25125800) is 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide is NC(N)=NC(=O)c1oc(-c2cccc(F)c2)cc1N.
What is the InChIKey of 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide?
The InChIKey is MOZGLRKRGKZGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2/c13-7-3-1-2-6(4-7)9-5-8(14)10(19-9)11(18)17-12(15)16/h1-5H,14H2,(H4,15,16,17,18).
What are the key properties of 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide?
3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide has a molecular weight of 262.24 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(diaminomethylidene)-5-(3-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 25125800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).