methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate

C14H12BrClN2O2 — CID 107615632

IUPACmethyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H12BrClN2O2/c1-20-14(19)10-6-8(17)2-5-13(10)18-9-3-4-11(15)12(16)7-9/h2-7,18H,17H2,1H3
InChIKeyYFPDTXQHZVRQFM-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.21
Rot. Bonds3

About methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate

methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate (PubChem CID 107615632) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
PubChem CID107615632
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Namemethyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
SMILESCOC(=O)c1cc(N)ccc1Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C14H12BrClN2O2/c1-20-14(19)10-6-8(17)2-5-13(10)18-9-3-4-11(15)12(16)7-9/h2-7,18H,17H2,1H3
InChIKeyYFPDTXQHZVRQFM-UHFFFAOYSA-N
XLogP4.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.21
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-(3-chloro-4-methylanilino)benzoate
CID 61313670
methyl 5-amino-2-(2-bromo-4-chloroanilino)benzoate
CID 81274517
methyl 5-amino-2-(4-methoxyanilino)benzoate
CID 21438625
methyl 3-amino-2-(4-bromo-3-chloroanilino)pyridine-4-carboxylate
CID 107615651
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792948
propan-2-yl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646799
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 5-amino-2-(2-chloro-5-methylanilino)benzoate
CID 107637756
ethyl 5-amino-2-(3-bromo-4-methylanilino)benzoate
CID 63423036
methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate
CID 107800530
propyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 100646777

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate?
The IUPAC name of methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate (CID 107615632) is methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate?
The canonical SMILES for methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate is COC(=O)c1cc(N)ccc1Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate?
The InChIKey is YFPDTXQHZVRQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-20-14(19)10-6-8(17)2-5-13(10)18-9-3-4-11(15)12(16)7-9/h2-7,18H,17H2,1H3.
What are the key properties of methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate?
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate has a molecular weight of 355.62 g/mol, XLogP of 4.21, 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-(4-bromo-3-chloroanilino)benzoate is sourced from PubChem (CID 107615632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).