[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate

C12H14BrNO3 — CID 86815652

IUPAC[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate
SMILESCNC(=O)CCOC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-8-5-9(7-10(13)6-8)12(16)17-4-3-11(15)14-2/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyHGYFSOSJNJANEV-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.05
Rot. Bonds4

About [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate

[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate (PubChem CID 86815652) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate
PubChem CID86815652
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate
SMILESCNC(=O)CCOC(=O)c1cc(C)cc(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-8-5-9(7-10(13)6-8)12(16)17-4-3-11(15)14-2/h5-7H,3-4H2,1-2H3,(H,14,15)
InChIKeyHGYFSOSJNJANEV-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3-bromo-5-methylbenzoate
CID 115999532
(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate
CID 91648478
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
2-(3-bromo-5-methylanilino)-N-methylacetamide
CID 107583333
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3-bromo-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-methylbenzamide
CID 113460827

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate (CID 86815652) is [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate is CNC(=O)CCOC(=O)c1cc(C)cc(Br)c1.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate?
The InChIKey is HGYFSOSJNJANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8-5-9(7-10(13)6-8)12(16)17-4-3-11(15)14-2/h5-7H,3-4H2,1-2H3,(H,14,15).
What are the key properties of [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate?
[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate has a molecular weight of 300.15 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate is sourced from PubChem (CID 86815652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).