methyl 2-amino-3-(3-cyanoanilino)benzoate

C15H13N3O2 — CID 115544463

IUPACmethyl 2-amino-3-(3-cyanoanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2cccc(C#N)c2)c1N
InChIInChI=1S/C15H13N3O2/c1-20-15(19)12-6-3-7-13(14(12)17)18-11-5-2-4-10(8-11)9-16/h2-8,18H,17H2,1H3
InChIKeyKCKKFOGMJZNDPQ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.67
Rot. Bonds3

About methyl 2-amino-3-(3-cyanoanilino)benzoate

methyl 2-amino-3-(3-cyanoanilino)benzoate (PubChem CID 115544463) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 2-amino-3-(3-cyanoanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-cyanoanilino)benzoate
PubChem CID115544463
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-amino-3-(3-cyanoanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2cccc(C#N)c2)c1N
InChIInChI=1S/C15H13N3O2/c1-20-15(19)12-6-3-7-13(14(12)17)18-11-5-2-4-10(8-11)9-16/h2-8,18H,17H2,1H3
InChIKeyKCKKFOGMJZNDPQ-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

methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
CID 107193190
methyl 2-(2-amino-4-cyanoanilino)benzoate
CID 82487262
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
CID 115544378
methyl 2-[[2-(3-cyanoanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109270197
methyl 2-[[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112931585
methyl 2-[[4-(3-cyanoanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931602
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-cyanoanilino)benzoate?
The IUPAC name of methyl 2-amino-3-(3-cyanoanilino)benzoate (CID 115544463) is methyl 2-amino-3-(3-cyanoanilino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(3-cyanoanilino)benzoate?
The canonical SMILES for methyl 2-amino-3-(3-cyanoanilino)benzoate is COC(=O)c1cccc(Nc2cccc(C#N)c2)c1N.
What is the InChIKey of methyl 2-amino-3-(3-cyanoanilino)benzoate?
The InChIKey is KCKKFOGMJZNDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-15(19)12-6-3-7-13(14(12)17)18-11-5-2-4-10(8-11)9-16/h2-8,18H,17H2,1H3.
What are the key properties of methyl 2-amino-3-(3-cyanoanilino)benzoate?
methyl 2-amino-3-(3-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-amino-3-(3-cyanoanilino)benzoate is sourced from PubChem (CID 115544463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).