methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate

C13H15BrN2O5 — CID 70982885

IUPACmethyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate
SMILESCOC(=O)c1c(NC(=O)CC(C)C)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN2O5/c1-7(2)6-10(17)15-9-5-4-8(14)12(16(19)20)11(9)13(18)21-3/h4-5,7H,6H2,1-3H3,(H,15,17)
InChIKeyHJHKLBJKSZDWNI-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.13
Rot. Bonds5

About methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate

methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate (PubChem CID 70982885) has the molecular formula C13H15BrN2O5 and a molecular weight of 359.18 g/mol. Its IUPAC name is methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate
PubChem CID70982885
Molecular FormulaC13H15BrN2O5
Molecular Weight359.18 g/mol
Exact Mass358.02
IUPAC Namemethyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate
SMILESCOC(=O)c1c(NC(=O)CC(C)C)ccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN2O5/c1-7(2)6-10(17)15-9-5-4-8(14)12(16(19)20)11(9)13(18)21-3/h4-5,7H,6H2,1-3H3,(H,15,17)
InChIKeyHJHKLBJKSZDWNI-UHFFFAOYSA-N
XLogP3.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
methyl 3,4-dibromo-2-nitrobenzoate
CID 171022557
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
methyl 4-bromo-3-(bromomethyl)-2-nitrobenzoate
CID 167501724
N-(5-bromo-2-methoxyphenyl)-3-methylbutanamide
CID 47317654
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
methyl 6-bromo-2-(bromomethyl)-3-nitrobenzoate
CID 58919607
3-methyl-N-(3-nitrophenyl)butanamide
CID 4312967
dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate?
The IUPAC name of methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate (CID 70982885) is methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate.
What is the SMILES notation for methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate?
The canonical SMILES for methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate is COC(=O)c1c(NC(=O)CC(C)C)ccc(Br)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate?
The InChIKey is HJHKLBJKSZDWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O5/c1-7(2)6-10(17)15-9-5-4-8(14)12(16(19)20)11(9)13(18)21-3/h4-5,7H,6H2,1-3H3,(H,15,17).
What are the key properties of methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate?
methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate has a molecular weight of 359.18 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-6-(3-methylbutanoylamino)-2-nitrobenzoate is sourced from PubChem (CID 70982885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).