2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one

C13H9BrClNO4S — CID 103011080

IUPAC2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCC(Oc1cc([N+](=O)[O-])ccc1Br)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H9BrClNO4S/c1-7(13(17)11-4-5-12(15)21-11)20-10-6-8(16(18)19)2-3-9(10)14/h2-7H,1H3
InChIKeyNTLIGXQASJWGOY-UHFFFAOYSA-N
MW390.64 g/mol
LogP4.72
Rot. Bonds5

About 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one

2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one (PubChem CID 103011080) has the molecular formula C13H9BrClNO4S and a molecular weight of 390.64 g/mol. Its IUPAC name is 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one
PubChem CID103011080
Molecular FormulaC13H9BrClNO4S
Molecular Weight390.64 g/mol
Exact Mass388.91
IUPAC Name2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one
SMILESCC(Oc1cc([N+](=O)[O-])ccc1Br)C(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H9BrClNO4S/c1-7(13(17)11-4-5-12(15)21-11)20-10-6-8(16(18)19)2-3-9(10)14/h2-7H,1H3
InChIKeyNTLIGXQASJWGOY-UHFFFAOYSA-N
XLogP4.72
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.64
LogP ≤ 54.72
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'}

Analyze 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
3-(2-bromo-5-nitrophenoxy)butan-2-one
CID 103011057
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylpropanamide
CID 103013438
2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
CID 103013432
2-(4-bromo-3,5-dimethylphenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one
CID 107725139
2-(2-bromo-5-nitrophenoxy)-N-(2-methoxyethyl)propanamide
CID 103013613
1-(5-chlorothiophen-2-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43799802
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(2-chloro-4-nitrophenoxy)-1-(5-chlorothiophen-2-yl)ethanone
CID 2510894
2-(2-bromo-4-chlorophenoxy)-N-(2-chloro-5-nitrophenyl)propanamide
CID 3950317
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884
(2S)-2-(2-methoxy-5-nitrophenoxy)-1-(4-methoxyphenyl)propan-1-one
CID 7931835

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one (CID 103011080) is 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one is CC(Oc1cc([N+](=O)[O-])ccc1Br)C(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one?
The InChIKey is NTLIGXQASJWGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO4S/c1-7(13(17)11-4-5-12(15)21-11)20-10-6-8(16(18)19)2-3-9(10)14/h2-7H,1H3.
What are the key properties of 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one?
2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one has a molecular weight of 390.64 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-nitrophenoxy)-1-(5-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 103011080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).