methyl 2-[(cyanoamino)methylideneamino]benzoate

C10H9N3O2 — CID 12683019

IUPACmethyl 2-[(cyanoamino)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/NC#N
InChIInChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-3-5-9(8)13-7-12-6-11/h2-5,7H,1H3,(H,12,13)
InChIKeyUFSKJIXCSMSTJP-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.20
Rot. Bonds3

About methyl 2-[(cyanoamino)methylideneamino]benzoate

methyl 2-[(cyanoamino)methylideneamino]benzoate (PubChem CID 12683019) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 2-[(cyanoamino)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(cyanoamino)methylideneamino]benzoate
PubChem CID12683019
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Namemethyl 2-[(cyanoamino)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/NC#N
InChIInChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-3-5-9(8)13-7-12-6-11/h2-5,7H,1H3,(H,12,13)
InChIKeyUFSKJIXCSMSTJP-UHFFFAOYSA-N
XLogP1.20
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.20
H-Bond Donors ≤ 51
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'}

Analyze methyl 2-[(cyanoamino)methylideneamino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(2,2-diphenylethylideneamino)benzoate
CID 54471111
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate
CID 135613003
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
methyl 2-[3-(4-propan-2-ylphenyl)butylideneamino]benzoate
CID 133112742
methyl 2-[[3-(4-methoxyphenyl)-3-oxopropylidene]amino]benzoate
CID 4062869
methyl 2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 137068992
methyl 2-[(1-hydroxy-3-oxo-3-phenylprop-1-en-2-yl)diazenyl]benzoate
CID 136870839
methyl 3-isocyanato-2-phenylbenzoate
CID 169355045
methyl 2-[[(Z)-3-hydroxy-1-methoxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 135515620
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(cyanoamino)methylideneamino]benzoate?
The IUPAC name of methyl 2-[(cyanoamino)methylideneamino]benzoate (CID 12683019) is methyl 2-[(cyanoamino)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-[(cyanoamino)methylideneamino]benzoate?
The canonical SMILES for methyl 2-[(cyanoamino)methylideneamino]benzoate is COC(=O)c1ccccc1/N=C/NC#N.
What is the InChIKey of methyl 2-[(cyanoamino)methylideneamino]benzoate?
The InChIKey is UFSKJIXCSMSTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-15-10(14)8-4-2-3-5-9(8)13-7-12-6-11/h2-5,7H,1H3,(H,12,13).
What are the key properties of methyl 2-[(cyanoamino)methylideneamino]benzoate?
methyl 2-[(cyanoamino)methylideneamino]benzoate has a molecular weight of 203.20 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(cyanoamino)methylideneamino]benzoate is sourced from PubChem (CID 12683019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).