3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide

C12H16BrN3O4 — CID 103589397

IUPAC3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
SMILESCC(C)NC(COc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C12H16BrN3O4/c1-7(2)15-11(12(14)17)6-20-10-4-8(13)3-9(5-10)16(18)19/h3-5,7,11,15H,6H2,1-2H3,(H2,14,17)
InChIKeyJTIMISJJBFFOMI-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.59
Rot. Bonds7

About 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide

3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide (PubChem CID 103589397) has the molecular formula C12H16BrN3O4 and a molecular weight of 346.18 g/mol. Its IUPAC name is 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide.

Molecular Properties

Compound Name3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
PubChem CID103589397
Molecular FormulaC12H16BrN3O4
Molecular Weight346.18 g/mol
Exact Mass345.03
IUPAC Name3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide
SMILESCC(C)NC(COc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C12H16BrN3O4/c1-7(2)15-11(12(14)17)6-20-10-4-8(13)3-9(5-10)16(18)19/h3-5,7,11,15H,6H2,1-2H3,(H2,14,17)
InChIKeyJTIMISJJBFFOMI-UHFFFAOYSA-N
XLogP1.59
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

3-(3-bromo-5-nitrophenoxy)-2-(methylamino)propanamide
CID 103589432
3-(2,6-dichloro-4-nitrophenoxy)-2-(propan-2-ylamino)propanamide
CID 62100169
methyl 2-amino-4-(3-bromo-5-nitrophenoxy)butanoate
CID 103589399
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
(3-bromo-5-nitrophenyl) 2-aminobutanoate
CID 174295224
3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride
CID 103589524
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
3-(3-bromo-5-nitrophenoxy)propanimidamide
CID 103588762
3-bromo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 115409904

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide?
The IUPAC name of 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide (CID 103589397) is 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide.
What is the SMILES notation for 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide?
The canonical SMILES for 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide is CC(C)NC(COc1cc(Br)cc([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide?
The InChIKey is JTIMISJJBFFOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4/c1-7(2)15-11(12(14)17)6-20-10-4-8(13)3-9(5-10)16(18)19/h3-5,7,11,15H,6H2,1-2H3,(H2,14,17).
What are the key properties of 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide?
3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide has a molecular weight of 346.18 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitrophenoxy)-2-(propan-2-ylamino)propanamide is sourced from PubChem (CID 103589397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).