methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate

C10H10N4O2 — CID 142011406

IUPACmethyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\N)NC#N)cc1
InChIInChI=1S/C10H10N4O2/c1-16-9(15)7-2-4-8(5-3-7)14-10(12)13-6-11/h2-5H,1H3,(H3,12,13,14)
InChIKeyGVKADWIBMQOLNL-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.49
Rot. Bonds2

About methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate

methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate (PubChem CID 142011406) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
PubChem CID142011406
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Namemethyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
SMILESCOC(=O)c1ccc(/N=C(\N)NC#N)cc1
InChIInChI=1S/C10H10N4O2/c1-16-9(15)7-2-4-8(5-3-7)14-10(12)13-6-11/h2-5H,1H3,(H3,12,13,14)
InChIKeyGVKADWIBMQOLNL-UHFFFAOYSA-N
XLogP0.49
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
1-cyano-2-(4-formylphenyl)guanidine
CID 88524343
1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine
CID 134398637
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-(dichloromethylideneamino)benzoate
CID 86178870
methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate
CID 145494403
methyl 4-(N'-hydroxycarbamimidoyl)benzoate
CID 6815810
methyl 4-(sulfinylamino)benzoate
CID 13212869
1-cyano-2-(4-phenylmethoxyphenyl)guanidine
CID 142011249
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
CID 56836385
methyl 4-cyanatobenzoate
CID 54315897

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate?
The IUPAC name of methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate (CID 142011406) is methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate is COC(=O)c1ccc(/N=C(\N)NC#N)cc1.
What is the InChIKey of methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate?
The InChIKey is GVKADWIBMQOLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-16-9(15)7-2-4-8(5-3-7)14-10(12)13-6-11/h2-5H,1H3,(H3,12,13,14).
What are the key properties of methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate?
methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate has a molecular weight of 218.22 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate is sourced from PubChem (CID 142011406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).