2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone

C14H13BrN2O4 — CID 79843601

IUPAC2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)c1cccn1C
InChIInChI=1S/C14H13BrN2O4/c1-9-6-10(15)7-12(17(19)20)14(9)21-8-13(18)11-4-3-5-16(11)2/h3-7H,8H2,1-2H3
InChIKeyWCQDVMJHPNSQLS-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.27
Rot. Bonds5

About 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone

2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone (PubChem CID 79843601) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
PubChem CID79843601
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
SMILESCc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)c1cccn1C
InChIInChI=1S/C14H13BrN2O4/c1-9-6-10(15)7-12(17(19)20)14(9)21-8-13(18)11-4-3-5-16(11)2/h3-7H,8H2,1-2H3
InChIKeyWCQDVMJHPNSQLS-UHFFFAOYSA-N
XLogP3.27
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.27
H-Bond Donors ≤ 50
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

2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 79843602
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
1-(1-methylpyrrol-2-yl)-2-(4-nitrophenoxy)ethanone
CID 31393044
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
1-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]cyclohexan-1-ol
CID 79844974
2-(2,4-dimethylphenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 43411926
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
2-(5-bromo-2-fluorophenoxy)-1-(1-methylpyrrol-2-yl)ethanone
CID 115918544
5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 80602654
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone (CID 79843601) is 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone is Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)c1cccn1C.
What is the InChIKey of 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
The InChIKey is WCQDVMJHPNSQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-9-6-10(15)7-12(17(19)20)14(9)21-8-13(18)11-4-3-5-16(11)2/h3-7H,8H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone?
2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone has a molecular weight of 353.17 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methyl-6-nitrophenoxy)-1-(1-methylpyrrol-2-yl)ethanone is sourced from PubChem (CID 79843601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).