methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride

C10H13ClN4O2 — CID 71719560

IUPACmethyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(/C=N/N=C(N)N)cc1.Cl
InChIInChI=1S/C10H12N4O2.ClH/c1-16-9(15)8-4-2-7(3-5-8)6-13-14-10(11)12;/h2-6H,1H3,(H4,11,12,14);1H/b13-6+;
InChIKeyCDKSKFFIGWWKCN-AWFSDRIXSA-N
MW256.69 g/mol
LogP0.50
Rot. Bonds3

About methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride

methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride (PubChem CID 71719560) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride
PubChem CID71719560
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Namemethyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(/C=N/N=C(N)N)cc1.Cl
InChIInChI=1S/C10H12N4O2.ClH/c1-16-9(15)8-4-2-7(3-5-8)6-13-14-10(11)12;/h2-6H,1H3,(H4,11,12,14);1H/b13-6+;
InChIKeyCDKSKFFIGWWKCN-AWFSDRIXSA-N
XLogP0.50
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride (CID 71719560) is methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride is COC(=O)c1ccc(/C=N/N=C(N)N)cc1.Cl.
What is the InChIKey of methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride?
The InChIKey is CDKSKFFIGWWKCN-AWFSDRIXSA-N. The full InChI is InChI=1S/C10H12N4O2.ClH/c1-16-9(15)8-4-2-7(3-5-8)6-13-14-10(11)12;/h2-6H,1H3,(H4,11,12,14);1H/b13-6+;.
What are the key properties of methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride?
methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride has a molecular weight of 256.69 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(diaminomethylidenehydrazinylidene)methyl]benzoate;hydrochloride is sourced from PubChem (CID 71719560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).