methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate

C15H12ClN3O2 — CID 107193190

IUPACmethyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1cccc(C#N)c1
InChIInChI=1S/C15H12ClN3O2/c1-21-15(20)12-6-10(18)7-13(16)14(12)19-11-4-2-3-9(5-11)8-17/h2-7,19H,18H2,1H3
InChIKeyDUTGZCWENZVTLU-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.32
Rot. Bonds3

About methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate

methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate (PubChem CID 107193190) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
PubChem CID107193190
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Namemethyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1Nc1cccc(C#N)c1
InChIInChI=1S/C15H12ClN3O2/c1-21-15(20)12-6-10(18)7-13(16)14(12)19-11-4-2-3-9(5-11)8-17/h2-7,19H,18H2,1H3
InChIKeyDUTGZCWENZVTLU-UHFFFAOYSA-N
XLogP3.32
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.32
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 5-amino-3-chloro-2-(2,6-dichloroanilino)benzoate
CID 107196135
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
5-amino-2,3-dichloro-N-(3-cyanophenyl)benzamide
CID 107183181
ethyl 5-amino-2-(3-bromoanilino)-3-chlorobenzoate
CID 107193208
methyl 4-(3-cyanoanilino)pyrimidine-5-carboxylate
CID 114214005
methyl 3-amino-4-(3-cyanoanilino)benzoate
CID 61305283
methyl 2-chloro-5-cyanobenzoate
CID 16659388
5-amino-3-chloro-2-(2-chloro-5-cyanoanilino)benzamide
CID 107196343
methyl 2-chloro-5-[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]sulfanylbenzoate
CID 96535611
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
CID 107197335
5-amino-3-chloro-2-(2-cyano-3-methylanilino)benzoic acid
CID 107800499

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate (CID 107193190) is methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate is COC(=O)c1cc(N)cc(Cl)c1Nc1cccc(C#N)c1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate?
The InChIKey is DUTGZCWENZVTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-21-15(20)12-6-10(18)7-13(16)14(12)19-11-4-2-3-9(5-11)8-17/h2-7,19H,18H2,1H3.
What are the key properties of methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate?
methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate has a molecular weight of 301.73 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(3-cyanoanilino)benzoate is sourced from PubChem (CID 107193190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).