3-(2-bromo-5-nitrophenoxy)butan-2-one

C10H10BrNO4 — CID 103011057

IUPAC3-(2-bromo-5-nitrophenoxy)butan-2-one
SMILESCC(=O)C(C)Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H10BrNO4/c1-6(13)7(2)16-10-5-8(12(14)15)3-4-9(10)11/h3-5,7H,1-2H3
InChIKeyQFOPVVYQTMEOFL-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.71
Rot. Bonds4

About 3-(2-bromo-5-nitrophenoxy)butan-2-one

3-(2-bromo-5-nitrophenoxy)butan-2-one (PubChem CID 103011057) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)butan-2-one.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)butan-2-one
PubChem CID103011057
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name3-(2-bromo-5-nitrophenoxy)butan-2-one
SMILESCC(=O)C(C)Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C10H10BrNO4/c1-6(13)7(2)16-10-5-8(12(14)15)3-4-9(10)11/h3-5,7H,1-2H3
InChIKeyQFOPVVYQTMEOFL-UHFFFAOYSA-N
XLogP2.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.71
H-Bond Donors ≤ 50
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
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylpropanamide
CID 103013438
2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
CID 103013432
2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide
CID 103013613
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
N-(4-nitro-2-propan-2-yloxyphenyl)acetamide
CID 86012496
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
3-(5-methyl-2-nitrophenoxy)butan-2-one
CID 60652373
1-[4-bromo-2-(2-bromo-5-nitrophenoxy)phenyl]ethanol
CID 103010874
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
CID 43472842

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)butan-2-one?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)butan-2-one (CID 103011057) is 3-(2-bromo-5-nitrophenoxy)butan-2-one.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)butan-2-one?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)butan-2-one is CC(=O)C(C)Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)butan-2-one?
The InChIKey is QFOPVVYQTMEOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-6(13)7(2)16-10-5-8(12(14)15)3-4-9(10)11/h3-5,7H,1-2H3.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)butan-2-one?
3-(2-bromo-5-nitrophenoxy)butan-2-one has a molecular weight of 288.10 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)butan-2-one is sourced from PubChem (CID 103011057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).