methyl 4-[(diaminomethylideneamino)methyl]benzoate

C10H13N3O2 — CID 20785955

IUPACmethyl 4-[(diaminomethylideneamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN=C(N)N)cc1
InChIInChI=1S/C10H13N3O2/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12/h2-5H,6H2,1H3,(H4,11,12,13)
InChIKeyRUSQUIYMDUXKSM-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.25
Rot. Bonds3

About methyl 4-[(diaminomethylideneamino)methyl]benzoate

methyl 4-[(diaminomethylideneamino)methyl]benzoate (PubChem CID 20785955) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 4-[(diaminomethylideneamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(diaminomethylideneamino)methyl]benzoate
PubChem CID20785955
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl 4-[(diaminomethylideneamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN=C(N)N)cc1
InChIInChI=1S/C10H13N3O2/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12/h2-5H,6H2,1H3,(H4,11,12,13)
InChIKeyRUSQUIYMDUXKSM-UHFFFAOYSA-N
XLogP0.25
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.25
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 methyl 4-[(diaminomethylideneamino)methyl]benzoate?
The IUPAC name of methyl 4-[(diaminomethylideneamino)methyl]benzoate (CID 20785955) is methyl 4-[(diaminomethylideneamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(diaminomethylideneamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(diaminomethylideneamino)methyl]benzoate is COC(=O)c1ccc(CN=C(N)N)cc1.
What is the InChIKey of methyl 4-[(diaminomethylideneamino)methyl]benzoate?
The InChIKey is RUSQUIYMDUXKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12/h2-5H,6H2,1H3,(H4,11,12,13).
What are the key properties of methyl 4-[(diaminomethylideneamino)methyl]benzoate?
methyl 4-[(diaminomethylideneamino)methyl]benzoate has a molecular weight of 207.23 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(diaminomethylideneamino)methyl]benzoate is sourced from PubChem (CID 20785955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).