methyl 3-amino-4-(3-cyanoanilino)benzoate

C15H13N3O2 — CID 61305283

IUPACmethyl 3-amino-4-(3-cyanoanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(C#N)c2)c(N)c1
InChIInChI=1S/C15H13N3O2/c1-20-15(19)11-5-6-14(13(17)8-11)18-12-4-2-3-10(7-12)9-16/h2-8,18H,17H2,1H3
InChIKeyASDUSOVWSXRSAR-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.67
Rot. Bonds3

About methyl 3-amino-4-(3-cyanoanilino)benzoate

methyl 3-amino-4-(3-cyanoanilino)benzoate (PubChem CID 61305283) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 3-amino-4-(3-cyanoanilino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-cyanoanilino)benzoate
PubChem CID61305283
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Namemethyl 3-amino-4-(3-cyanoanilino)benzoate
SMILESCOC(=O)c1ccc(Nc2cccc(C#N)c2)c(N)c1
InChIInChI=1S/C15H13N3O2/c1-20-15(19)11-5-6-14(13(17)8-11)18-12-4-2-3-10(7-12)9-16/h2-8,18H,17H2,1H3
InChIKeyASDUSOVWSXRSAR-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 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
3-(2-amino-4-fluoroanilino)benzonitrile
CID 29067223
methyl 3-amino-4-(4-phenoxyanilino)benzoate
CID 100629896
methyl 2-(2-amino-4-cyanoanilino)benzoate
CID 82487262
methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
CID 82776313
3-[2-amino-4-(trifluoromethyl)anilino]benzonitrile
CID 43148749
methyl 4-[[3-[(3-cyanophenyl)carbamoyl]benzoyl]amino]benzoate
CID 109057740
methyl 4-[[2-[(3-cyanophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222315
1-[3-amino-4-(3-methoxyanilino)phenyl]ethanone
CID 82482529
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
ethyl 3-amino-4-(3-chloroanilino)benzoate
CID 61307975

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-cyanoanilino)benzoate?
The IUPAC name of methyl 3-amino-4-(3-cyanoanilino)benzoate (CID 61305283) is methyl 3-amino-4-(3-cyanoanilino)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3-cyanoanilino)benzoate?
The canonical SMILES for methyl 3-amino-4-(3-cyanoanilino)benzoate is COC(=O)c1ccc(Nc2cccc(C#N)c2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(3-cyanoanilino)benzoate?
The InChIKey is ASDUSOVWSXRSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-20-15(19)11-5-6-14(13(17)8-11)18-12-4-2-3-10(7-12)9-16/h2-8,18H,17H2,1H3.
What are the key properties of methyl 3-amino-4-(3-cyanoanilino)benzoate?
methyl 3-amino-4-(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 3-amino-4-(3-cyanoanilino)benzoate is sourced from PubChem (CID 61305283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).