2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene

C13H12BrNO3S — CID 55192236

IUPAC2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCc1ccc(Br)s1
InChIInChI=1S/C13H12BrNO3S/c1-8-6-12(9(2)5-11(8)15(16)17)18-7-10-3-4-13(14)19-10/h3-6H,7H2,1-2H3
InChIKeyCBAWCPVRGFTWBF-UHFFFAOYSA-N
MW342.21 g/mol
LogP4.61
Rot. Bonds4

About 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene

2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene (PubChem CID 55192236) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
PubChem CID55192236
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
SMILESCc1cc([N+](=O)[O-])c(C)cc1OCc1ccc(Br)s1
InChIInChI=1S/C13H12BrNO3S/c1-8-6-12(9(2)5-11(8)15(16)17)18-7-10-3-4-13(14)19-10/h3-6H,7H2,1-2H3
InChIKeyCBAWCPVRGFTWBF-UHFFFAOYSA-N
XLogP4.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 54.61
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

2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
CID 114252570
2-bromo-5-[(2-methyl-3-nitrophenoxy)methyl]thiophene
CID 47214173
2-bromo-5-[(3-methyl-2-nitrophenoxy)methyl]thiophene
CID 54942329
2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene
CID 63691873
[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
CID 60887237
2-bromo-5-[(2-bromo-6-nitrophenoxy)methyl]thiophene
CID 81499595
1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
CID 64995895
N-[(5-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83268566
(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890659
[5-[(2,5-dimethyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614117
3-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene-2-carboxylic acid
CID 63640875
2-chloro-6-[(2,5-dimethyl-4-nitrophenoxy)methyl]pyridine
CID 79243325

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene?
The IUPAC name of 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene (CID 55192236) is 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene?
The canonical SMILES for 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene is Cc1cc([N+](=O)[O-])c(C)cc1OCc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene?
The InChIKey is CBAWCPVRGFTWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-8-6-12(9(2)5-11(8)15(16)17)18-7-10-3-4-13(14)19-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene?
2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene has a molecular weight of 342.21 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene is sourced from PubChem (CID 55192236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).