methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate

C14H16BrNO3 — CID 58539672

IUPACmethyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate
SMILESC/N=C(\C)C(C(=O)OC)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C14H16BrNO3/c1-8-7-10(5-6-11(8)15)13(17)12(9(2)16-3)14(18)19-4/h5-7,12H,1-4H3/b16-9+
InChIKeyPGDOCPVCNDDRNU-CXUHLZMHSA-N
MW326.19 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate

methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate (PubChem CID 58539672) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate
PubChem CID58539672
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate
SMILESC/N=C(\C)C(C(=O)OC)C(=O)c1ccc(Br)c(C)c1
InChIInChI=1S/C14H16BrNO3/c1-8-7-10(5-6-11(8)15)13(17)12(9(2)16-3)14(18)19-4/h5-7,12H,1-4H3/b16-9+
InChIKeyPGDOCPVCNDDRNU-CXUHLZMHSA-N
XLogP2.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-bromo-3-methylphenyl)propan-1-one
CID 44542806
methyl 2-(4-bromo-3-methylphenyl)-2-oxoacetate
CID 130137034
1-(4-bromo-3-methylphenyl)-2-methylpentane-1,4-dione
CID 66480813
1-(4-bromo-3-methylphenyl)ethanone;nitrous acid
CID 174888398
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
1-(4-bromo-3-methylphenyl)-2-propylpentan-1-one
CID 146010752
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
4-bromo-N-ethoxy-3-methylbenzamide
CID 115769561
4-(4-bromo-3-methylphenyl)-3-methyl-4-oxobutanenitrile
CID 66480613
4-bromo-N-(3-methoxyphenyl)-3-methylbenzamide
CID 112705642
ethyl 2-bromo-3-(4-bromo-3-methylphenyl)but-3-enoate
CID 155009595
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate?
The IUPAC name of methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate (CID 58539672) is methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate.
What is the SMILES notation for methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate?
The canonical SMILES for methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate is C/N=C(\C)C(C(=O)OC)C(=O)c1ccc(Br)c(C)c1.
What is the InChIKey of methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate?
The InChIKey is PGDOCPVCNDDRNU-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-8-7-10(5-6-11(8)15)13(17)12(9(2)16-3)14(18)19-4/h5-7,12H,1-4H3/b16-9+.
What are the key properties of methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate?
methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate has a molecular weight of 326.19 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-3-methylbenzoyl)-3-methyliminobutanoate is sourced from PubChem (CID 58539672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).