(2-cyanoanilino) acetate

C9H8N2O2 — CID 87886344

IUPAC(2-cyanoanilino) acetate
SMILESCC(=O)ONc1ccccc1C#N
InChIInChI=1S/C9H8N2O2/c1-7(12)13-11-9-5-3-2-4-8(9)6-10/h2-5,11H,1H3
InChIKeyUTVCMZLSXVPFCG-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.45
Rot. Bonds2

About (2-cyanoanilino) acetate

(2-cyanoanilino) acetate (PubChem CID 87886344) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2-cyanoanilino) acetate.

Molecular Properties

Compound Name(2-cyanoanilino) acetate
PubChem CID87886344
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(2-cyanoanilino) acetate
SMILESCC(=O)ONc1ccccc1C#N
InChIInChI=1S/C9H8N2O2/c1-7(12)13-11-9-5-3-2-4-8(9)6-10/h2-5,11H,1H3
InChIKeyUTVCMZLSXVPFCG-UHFFFAOYSA-N
XLogP1.45
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-cyanophenyl)urea
CID 13155570
N-(2-cyanophenyl)-4-methylbenzamide
CID 2542047
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
N'-tert-butyl-N-(2-cyanophenyl)oxamide
CID 44997713
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
N-(2-cyanophenyl)-3,4,5-triethoxybenzamide
CID 3256014
diethyl propanedioate;2-(methylamino)benzonitrile
CID 54031601
1-(2-cyanophenyl)-3-(2-iodophenyl)urea
CID 108868891
N-(2-cyanophenyl)-2-propoxybenzamide
CID 4947824
N-(2-cyanophenyl)-N'-(2-ethoxyphenyl)propanediamide
CID 108955712
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
N-(2-cyanophenyl)-3-propan-2-yloxybenzamide
CID 924558

Frequently Asked Questions

What is the IUPAC name of (2-cyanoanilino) acetate?
The IUPAC name of (2-cyanoanilino) acetate (CID 87886344) is (2-cyanoanilino) acetate.
What is the SMILES notation for (2-cyanoanilino) acetate?
The canonical SMILES for (2-cyanoanilino) acetate is CC(=O)ONc1ccccc1C#N.
What is the InChIKey of (2-cyanoanilino) acetate?
The InChIKey is UTVCMZLSXVPFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-7(12)13-11-9-5-3-2-4-8(9)6-10/h2-5,11H,1H3.
What are the key properties of (2-cyanoanilino) acetate?
(2-cyanoanilino) acetate has a molecular weight of 176.17 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanoanilino) acetate is sourced from PubChem (CID 87886344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).