ethyl 3-(cyanoamino)benzoate

C10H10N2O2 — CID 130015353

IUPACethyl 3-(cyanoamino)benzoate
SMILESCCOC(=O)c1cccc(NC#N)c1
InChIInChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-3-5-9(6-8)12-7-11/h3-6,12H,2H2,1H3
InChIKeyIOKMGFOMMAOUNM-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.76
Rot. Bonds3

About ethyl 3-(cyanoamino)benzoate

ethyl 3-(cyanoamino)benzoate (PubChem CID 130015353) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is ethyl 3-(cyanoamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(cyanoamino)benzoate
PubChem CID130015353
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Nameethyl 3-(cyanoamino)benzoate
SMILESCCOC(=O)c1cccc(NC#N)c1
InChIInChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-3-5-9(6-8)12-7-11/h3-6,12H,2H2,1H3
InChIKeyIOKMGFOMMAOUNM-UHFFFAOYSA-N
XLogP1.76
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.76
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'}

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Related Compounds

ethyl 3-acetamidobenzoate
CID 700589
3-(cyanoamino)benzamide
CID 19926828
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
CID 8823795
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyanoamino)benzoate?
The IUPAC name of ethyl 3-(cyanoamino)benzoate (CID 130015353) is ethyl 3-(cyanoamino)benzoate.
What is the SMILES notation for ethyl 3-(cyanoamino)benzoate?
The canonical SMILES for ethyl 3-(cyanoamino)benzoate is CCOC(=O)c1cccc(NC#N)c1.
What is the InChIKey of ethyl 3-(cyanoamino)benzoate?
The InChIKey is IOKMGFOMMAOUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-2-14-10(13)8-4-3-5-9(6-8)12-7-11/h3-6,12H,2H2,1H3.
What are the key properties of ethyl 3-(cyanoamino)benzoate?
ethyl 3-(cyanoamino)benzoate has a molecular weight of 190.20 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyanoamino)benzoate is sourced from PubChem (CID 130015353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).