(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate

C12H14BrNO3 — CID 91648478

IUPAC(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate
SMILESCc1cc(Br)cc(C(=O)OCCCC(N)=O)c1
InChIInChI=1S/C12H14BrNO3/c1-8-5-9(7-10(13)6-8)12(16)17-4-2-3-11(14)15/h5-7H,2-4H2,1H3,(H2,14,15)
InChIKeyRPKNETHDHDZBPN-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.18
Rot. Bonds5

About (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate

(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate (PubChem CID 91648478) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate
PubChem CID91648478
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate
SMILESCc1cc(Br)cc(C(=O)OCCCC(N)=O)c1
InChIInChI=1S/C12H14BrNO3/c1-8-5-9(7-10(13)6-8)12(16)17-4-2-3-11(14)15/h5-7H,2-4H2,1H3,(H2,14,15)
InChIKeyRPKNETHDHDZBPN-UHFFFAOYSA-N
XLogP2.18
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-bromo-5-methylbenzoate
CID 115999532
[3-(methylamino)-3-oxopropyl] 3-bromo-5-methylbenzoate
CID 86815652
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
3-methoxypropyl 3-acetyl-5-methylbenzoate
CID 130466074
4-methoxybutyl 3-amino-5-bromobenzoate
CID 113437101
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
3-bromo-5-methylbenzamide;3-bromo-5-methylbenzoic acid
CID 159591173
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate?
The IUPAC name of (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate (CID 91648478) is (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate.
What is the SMILES notation for (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate?
The canonical SMILES for (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate is Cc1cc(Br)cc(C(=O)OCCCC(N)=O)c1.
What is the InChIKey of (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate?
The InChIKey is RPKNETHDHDZBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8-5-9(7-10(13)6-8)12(16)17-4-2-3-11(14)15/h5-7H,2-4H2,1H3,(H2,14,15).
What are the key properties of (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate?
(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate has a molecular weight of 300.15 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate is sourced from PubChem (CID 91648478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).