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

C13H13ClN4O3 — CID 25125801

IUPAC3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cc(N)c(C(=O)N=C(N)N)o1
InChIInChI=1S/C13H13ClN4O3/c1-20-9-3-2-6(14)4-7(9)10-5-8(15)11(21-10)12(19)18-13(16)17/h2-5H,15H2,1H3,(H4,16,17,18,19)
InChIKeySRRSLCJQPZBOAM-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.60
Rot. Bonds3

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

3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide (PubChem CID 25125801) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide
PubChem CID25125801
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cc(N)c(C(=O)N=C(N)N)o1
InChIInChI=1S/C13H13ClN4O3/c1-20-9-3-2-6(14)4-7(9)10-5-8(15)11(21-10)12(19)18-13(16)17/h2-5H,15H2,1H3,(H4,16,17,18,19)
InChIKeySRRSLCJQPZBOAM-UHFFFAOYSA-N
XLogP1.60
TPSA129.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide?
The IUPAC name of 3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide (CID 25125801) is 3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide.
What is the SMILES notation for 3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide?
The canonical SMILES for 3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide is COc1ccc(Cl)cc1-c1cc(N)c(C(=O)N=C(N)N)o1.
What is the InChIKey of 3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide?
The InChIKey is SRRSLCJQPZBOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-20-9-3-2-6(14)4-7(9)10-5-8(15)11(21-10)12(19)18-13(16)17/h2-5H,15H2,1H3,(H4,16,17,18,19).
What are the key properties of 3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide?
3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide has a molecular weight of 308.73 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-chloro-2-methoxyphenyl)-N-(diaminomethylidene)furan-2-carboxamide is sourced from PubChem (CID 25125801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).