2-cyanoethyl 3-aminobenzoate

C10H10N2O2 — CID 163381555

IUPAC2-cyanoethyl 3-aminobenzoate
SMILESN#CCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C10H10N2O2/c11-5-2-6-14-10(13)8-3-1-4-9(12)7-8/h1,3-4,7H,2,6,12H2
InChIKeyZTBYBJSWAICLDH-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.34
Rot. Bonds3

About 2-cyanoethyl 3-aminobenzoate

2-cyanoethyl 3-aminobenzoate (PubChem CID 163381555) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-cyanoethyl 3-aminobenzoate.

Molecular Properties

Compound Name2-cyanoethyl 3-aminobenzoate
PubChem CID163381555
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name2-cyanoethyl 3-aminobenzoate
SMILESN#CCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C10H10N2O2/c11-5-2-6-14-10(13)8-3-1-4-9(12)7-8/h1,3-4,7H,2,6,12H2
InChIKeyZTBYBJSWAICLDH-UHFFFAOYSA-N
XLogP1.34
TPSA76.11 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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-cyanopropyl 3-cyanobenzoate
CID 46573563
[1-(cyanomethyl)cyclopropyl]methyl 3-aminobenzoate
CID 65496364
tetradecyl 3-aminobenzoate
CID 139931873
3-(dimethylamino)propyl 3-aminobenzoate
CID 114526412
propyl 3-cyanobenzoate
CID 43389575
2-methylpropyl 3-aminobenzoate
CID 15914844
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598
2-(4-bromophenoxy)ethyl 3-aminobenzoate
CID 60665379
5-cyanopentyl benzoate
CID 118627179
2-(2-methylpropylamino)ethyl 3-aminobenzoate
CID 11115
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
O-(2-cyanoethyl) benzenecarbothioate
CID 87380015

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-aminobenzoate?
The IUPAC name of 2-cyanoethyl 3-aminobenzoate (CID 163381555) is 2-cyanoethyl 3-aminobenzoate.
What is the SMILES notation for 2-cyanoethyl 3-aminobenzoate?
The canonical SMILES for 2-cyanoethyl 3-aminobenzoate is N#CCCOC(=O)c1cccc(N)c1.
What is the InChIKey of 2-cyanoethyl 3-aminobenzoate?
The InChIKey is ZTBYBJSWAICLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c11-5-2-6-14-10(13)8-3-1-4-9(12)7-8/h1,3-4,7H,2,6,12H2.
What are the key properties of 2-cyanoethyl 3-aminobenzoate?
2-cyanoethyl 3-aminobenzoate has a molecular weight of 190.20 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-aminobenzoate is sourced from PubChem (CID 163381555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).