methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate

C16H15BrN2O3 — CID 88990913

IUPACmethyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(N)c(Nc2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrN2O3/c1-22-16(21)9-15(20)10-5-6-13(18)14(7-10)19-12-4-2-3-11(17)8-12/h2-8,19H,9,18H2,1H3
InChIKeyYEBKAPFDSRBCIP-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.52
Rot. Bonds5

About methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate

methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate (PubChem CID 88990913) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate
PubChem CID88990913
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Namemethyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(N)c(Nc2cccc(Br)c2)c1
InChIInChI=1S/C16H15BrN2O3/c1-22-16(21)9-15(20)10-5-6-13(18)14(7-10)19-12-4-2-3-11(17)8-12/h2-8,19H,9,18H2,1H3
InChIKeyYEBKAPFDSRBCIP-UHFFFAOYSA-N
XLogP3.52
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-(methylamino)phenyl]-3-oxopropanoate
CID 54055806
4-amino-3-[3-(methoxymethyl)anilino]benzoic acid
CID 82784847
1-[3-(2-amino-5-fluoroanilino)phenyl]propan-1-one
CID 58459342
methyl 4-amino-3-[3-(dimethylamino)anilino]benzoate
CID 82776085
4-amino-3-(4-bromoanilino)benzamide
CID 63356088
4-amino-3-(2,6-dibromoanilino)benzamide
CID 107596524
4-N-(3-bromophenyl)benzene-1,2,4-triamine
CID 106750334
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
4-amino-3-(3-iodoanilino)benzamide
CID 63355912
4-N-(3-bromophenyl)-2-methylbenzene-1,4-diamine
CID 43436300
4-amino-3-(3-chloroanilino)benzoic acid
CID 82785514
methyl 4-amino-3-(2-bromoanilino)benzoate
CID 82785601

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate (CID 88990913) is methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1ccc(N)c(Nc2cccc(Br)c2)c1.
What is the InChIKey of methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate?
The InChIKey is YEBKAPFDSRBCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c1-22-16(21)9-15(20)10-5-6-13(18)14(7-10)19-12-4-2-3-11(17)8-12/h2-8,19H,9,18H2,1H3.
What are the key properties of methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate?
methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate has a molecular weight of 363.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-amino-3-(3-bromoanilino)phenyl]-3-oxopropanoate is sourced from PubChem (CID 88990913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).