methyl 5-amino-2-(2-chloroanilino)benzoate

C14H13ClN2O2 — CID 61305288

IUPACmethyl 5-amino-2-(2-chloroanilino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccccc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-19-14(18)10-8-9(16)6-7-12(10)17-13-5-3-2-4-11(13)15/h2-8,17H,16H2,1H3
InChIKeyRBDGHXKPKOLDKW-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.45
Rot. Bonds3

About methyl 5-amino-2-(2-chloroanilino)benzoate

methyl 5-amino-2-(2-chloroanilino)benzoate (PubChem CID 61305288) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is methyl 5-amino-2-(2-chloroanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(2-chloroanilino)benzoate
PubChem CID61305288
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Namemethyl 5-amino-2-(2-chloroanilino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccccc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-19-14(18)10-8-9(16)6-7-12(10)17-13-5-3-2-4-11(13)15/h2-8,17H,16H2,1H3
InChIKeyRBDGHXKPKOLDKW-UHFFFAOYSA-N
XLogP3.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-2-(2-chloro-5-methylanilino)benzoate
CID 107637756
methyl 5-amino-2-(2-fluoroanilino)benzoate
CID 61306024
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-(2-bromo-4-chloroanilino)benzoate
CID 81274517
methyl 5-amino-2-[(2-methyl-3-pyridinyl)amino]benzoate
CID 79043332
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
ethyl 5-amino-2-(3-chloro-2-fluoroanilino)benzoate
CID 63425405
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
ethyl 5-amino-2-(2-bromo-3-chloroanilino)benzoate
CID 103481240
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(2-chloroanilino)benzoate?
The IUPAC name of methyl 5-amino-2-(2-chloroanilino)benzoate (CID 61305288) is methyl 5-amino-2-(2-chloroanilino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(2-chloroanilino)benzoate?
The canonical SMILES for methyl 5-amino-2-(2-chloroanilino)benzoate is COC(=O)c1cc(N)ccc1Nc1ccccc1Cl.
What is the InChIKey of methyl 5-amino-2-(2-chloroanilino)benzoate?
The InChIKey is RBDGHXKPKOLDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-19-14(18)10-8-9(16)6-7-12(10)17-13-5-3-2-4-11(13)15/h2-8,17H,16H2,1H3.
What are the key properties of methyl 5-amino-2-(2-chloroanilino)benzoate?
methyl 5-amino-2-(2-chloroanilino)benzoate has a molecular weight of 276.72 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(2-chloroanilino)benzoate is sourced from PubChem (CID 61305288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).