methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate

C14H11BrCl2N2O2 — CID 107792948

IUPACmethyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1N
InChIInChI=1S/C14H11BrCl2N2O2/c1-21-14(20)8-6-7(2-4-10(8)18)19-11-5-3-9(15)12(16)13(11)17/h2-6,19H,18H2,1H3
InChIKeyKBITURSGESXNQX-UHFFFAOYSA-N
MW390.06 g/mol
LogP4.87
Rot. Bonds3

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

methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate (PubChem CID 107792948) has the molecular formula C14H11BrCl2N2O2 and a molecular weight of 390.06 g/mol. Its IUPAC name is methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
PubChem CID107792948
Molecular FormulaC14H11BrCl2N2O2
Molecular Weight390.06 g/mol
Exact Mass387.94
IUPAC Namemethyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
SMILESCOC(=O)c1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1N
InChIInChI=1S/C14H11BrCl2N2O2/c1-21-14(20)8-6-7(2-4-10(8)18)19-11-5-3-9(15)12(16)13(11)17/h2-6,19H,18H2,1H3
InChIKeyKBITURSGESXNQX-UHFFFAOYSA-N
XLogP4.87
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.06
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(2,5-dibromoanilino)benzoate
CID 63423389
methyl 4-amino-3-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792962
methyl 2-amino-5-(2,4-dimethylanilino)benzoate
CID 61306539
methyl 5-amino-2-(4-bromo-3-chloroanilino)benzoate
CID 107615632
4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 107787009
methyl 2-amino-5-(3,5-dichloro-4-fluoroanilino)benzoate
CID 107577624
methyl 2-amino-5-(2-methylsulfanylanilino)benzoate
CID 107645816
methyl 2-amino-5-(2-methoxy-5-methylanilino)benzoate
CID 61306349
ethyl 2-amino-5-(2,3-dichloroanilino)benzoate
CID 63425312
methyl 2-amino-5-(3,4-difluoroanilino)benzoate
CID 61307073
methyl 2-amino-5-(2,4,6-trimethylanilino)benzoate
CID 63422225
1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine
CID 107794769

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate?
The IUPAC name of methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate (CID 107792948) is methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate.
What is the SMILES notation for methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate?
The canonical SMILES for methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate is COC(=O)c1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1N.
What is the InChIKey of methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate?
The InChIKey is KBITURSGESXNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2O2/c1-21-14(20)8-6-7(2-4-10(8)18)19-11-5-3-9(15)12(16)13(11)17/h2-6,19H,18H2,1H3.
What are the key properties of methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate?
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate has a molecular weight of 390.06 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate is sourced from PubChem (CID 107792948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).