N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide

C13H13N3O3 — CID 11207657

IUPACN-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide
SMILESCOc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIInChI=1S/C13H13N3O3/c1-18-9-4-2-3-8(7-9)10-5-6-11(19-10)12(17)16-13(14)15/h2-7H,1H3,(H4,14,15,16,17)
InChIKeyFXKMXLOQVMITAV-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.37
Rot. Bonds3

About N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide

N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide (PubChem CID 11207657) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide
PubChem CID11207657
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC NameN-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide
SMILESCOc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIInChI=1S/C13H13N3O3/c1-18-9-4-2-3-8(7-9)10-5-6-11(19-10)12(17)16-13(14)15/h2-7H,1H3,(H4,14,15,16,17)
InChIKeyFXKMXLOQVMITAV-UHFFFAOYSA-N
XLogP1.37
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
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 N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide (CID 11207657) is N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide is COc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1.
What is the InChIKey of N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide?
The InChIKey is FXKMXLOQVMITAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-18-9-4-2-3-8(7-9)10-5-6-11(19-10)12(17)16-13(14)15/h2-7H,1H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide?
N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide has a molecular weight of 259.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-(3-methoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 11207657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).