methyl 2-(2-amino-4-cyanoanilino)benzoate

C15H13N3O2 — CID 82487262

IUPACmethyl 2-(2-amino-4-cyanoanilino)benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(C#N)cc1N
InChIInChI=1S/C15H13N3O2/c1-20-15(19)11-4-2-3-5-13(11)18-14-7-6-10(9-16)8-12(14)17/h2-8,18H,17H2,1H3
InChIKeyUWSZPQGXJIWMBG-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.67
Rot. Bonds3

About methyl 2-(2-amino-4-cyanoanilino)benzoate

methyl 2-(2-amino-4-cyanoanilino)benzoate (PubChem CID 82487262) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 2-(2-amino-4-cyanoanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4-cyanoanilino)benzoate
PubChem CID82487262
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-(2-amino-4-cyanoanilino)benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(C#N)cc1N
InChIInChI=1S/C15H13N3O2/c1-20-15(19)11-4-2-3-5-13(11)18-14-7-6-10(9-16)8-12(14)17/h2-8,18H,17H2,1H3
InChIKeyUWSZPQGXJIWMBG-UHFFFAOYSA-N
XLogP2.67
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
bis(methyl 2-(2-amino-4-methylanilino)benzoate);methyl 5-cyano-2-iodobenzoate;methyl 5-cyano-2-[2-(2-methoxycarbonylanilino)-5-methylanilino]benzoate;methyl 2-iodobenzoate;methyl 2-(4-methyl-2-nitroanilino)benzoate;4-methyl-2-nitroaniline
CID 160739862
1-(2-amino-4-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 78965201
N-[4-(2-amino-4-cyanoanilino)phenyl]acetamide
CID 82486997
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 2-amino-5-(5-cyano-2-methylanilino)benzoate
CID 62103784
methyl 5-cyano-2-[[2-(dimethylcarbamoyl)anilino]methyl]benzoate
CID 126485473
3-amino-4-(2-phenylsulfanylanilino)benzonitrile
CID 100656068
3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
CID 43518077
methyl 2-chloro-5-cyanobenzoate
CID 16659388

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4-cyanoanilino)benzoate?
The IUPAC name of methyl 2-(2-amino-4-cyanoanilino)benzoate (CID 82487262) is methyl 2-(2-amino-4-cyanoanilino)benzoate.
What is the SMILES notation for methyl 2-(2-amino-4-cyanoanilino)benzoate?
The canonical SMILES for methyl 2-(2-amino-4-cyanoanilino)benzoate is COC(=O)c1ccccc1Nc1ccc(C#N)cc1N.
What is the InChIKey of methyl 2-(2-amino-4-cyanoanilino)benzoate?
The InChIKey is UWSZPQGXJIWMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-15(19)11-4-2-3-5-13(11)18-14-7-6-10(9-16)8-12(14)17/h2-8,18H,17H2,1H3.
What are the key properties of methyl 2-(2-amino-4-cyanoanilino)benzoate?
methyl 2-(2-amino-4-cyanoanilino)benzoate has a molecular weight of 267.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4-cyanoanilino)benzoate is sourced from PubChem (CID 82487262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).