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

C13H13N3O2 — CID 11390872

IUPACN-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide
SMILESCc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIInChI=1S/C13H13N3O2/c1-8-3-2-4-9(7-8)10-5-6-11(18-10)12(17)16-13(14)15/h2-7H,1H3,(H4,14,15,16,17)
InChIKeyBBOVVXJXVOJLSK-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.67
Rot. Bonds2

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

N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide (PubChem CID 11390872) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide
PubChem CID11390872
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide
SMILESCc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIInChI=1S/C13H13N3O2/c1-8-3-2-4-9(7-8)10-5-6-11(18-10)12(17)16-13(14)15/h2-7H,1H3,(H4,14,15,16,17)
InChIKeyBBOVVXJXVOJLSK-UHFFFAOYSA-N
XLogP1.67
TPSA94.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methylphenyl)furan-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide (CID 11390872) is N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide is Cc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1.
What is the InChIKey of N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide?
The InChIKey is BBOVVXJXVOJLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-3-2-4-9(7-8)10-5-6-11(18-10)12(17)16-13(14)15/h2-7H,1H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide?
N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide has a molecular weight of 243.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-5-(3-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 11390872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).