2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide

C13H17BrN2O4 — CID 103013432

IUPAC2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
SMILESCC(Oc1cc([N+](=O)[O-])ccc1Br)C(=O)NC(C)(C)C
InChIInChI=1S/C13H17BrN2O4/c1-8(12(17)15-13(2,3)4)20-11-7-9(16(18)19)5-6-10(11)14/h5-8H,1-4H3,(H,15,17)
InChIKeyVAQJTDYLQOWEID-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.04
Rot. Bonds4

About 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide

2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide (PubChem CID 103013432) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
PubChem CID103013432
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
SMILESCC(Oc1cc([N+](=O)[O-])ccc1Br)C(=O)NC(C)(C)C
InChIInChI=1S/C13H17BrN2O4/c1-8(12(17)15-13(2,3)4)20-11-7-9(16(18)19)5-6-10(11)14/h5-8H,1-4H3,(H,15,17)
InChIKeyVAQJTDYLQOWEID-UHFFFAOYSA-N
XLogP3.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
3-(2-bromo-5-nitrophenoxy)butan-2-one
CID 103011057
2-[2-(aminomethyl)-4-nitrophenoxy]-N-tert-butylpropanamide
CID 43472580
2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide
CID 103013613
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylpropanamide
CID 103013438
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 103011080
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylpropanamide
CID 116541821
2-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]-N-methylpropanamide
CID 104889988
2-(2-bromo-4-chlorophenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 3950317
(2R)-N-(2-methyl-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 9205348

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide?
The IUPAC name of 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide (CID 103013432) is 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide.
What is the SMILES notation for 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide?
The canonical SMILES for 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide is CC(Oc1cc([N+](=O)[O-])ccc1Br)C(=O)NC(C)(C)C.
What is the InChIKey of 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide?
The InChIKey is VAQJTDYLQOWEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(12(17)15-13(2,3)4)20-11-7-9(16(18)19)5-6-10(11)14/h5-8H,1-4H3,(H,15,17).
What are the key properties of 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide?
2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide has a molecular weight of 345.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide is sourced from PubChem (CID 103013432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).