2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene

C12H10BrNO3S — CID 114252570

IUPAC2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
SMILESCc1ccc(OCc2ccc(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO3S/c1-8-2-3-9(6-11(8)14(15)16)17-7-10-4-5-12(13)18-10/h2-6H,7H2,1H3
InChIKeyMOQJSDOSMLQPKY-UHFFFAOYSA-N
MW328.19 g/mol
LogP4.31
Rot. Bonds4

About 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene

2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene (PubChem CID 114252570) has the molecular formula C12H10BrNO3S and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
PubChem CID114252570
Molecular FormulaC12H10BrNO3S
Molecular Weight328.19 g/mol
Exact Mass326.96
IUPAC Name2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
SMILESCc1ccc(OCc2ccc(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrNO3S/c1-8-2-3-9(6-11(8)14(15)16)17-7-10-4-5-12(13)18-10/h2-6H,7H2,1H3
InChIKeyMOQJSDOSMLQPKY-UHFFFAOYSA-N
XLogP4.31
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 54.31
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-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
CID 55192236
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-[(2-bromo-6-nitrophenoxy)methyl]thiophene
CID 81499595
1-methyl-2-nitro-4-prop-2-enoxybenzene
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CID 83268566
2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene
CID 63691873
[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
CID 60887237
(1R)-1-[5-bromo-2-[(5-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanol
CID 104890659
2-bromo-5-(naphthalen-2-yloxymethyl)thiophene
CID 63458037
tert-butyl-dimethyl-[2-(4-methyl-3-nitrophenoxy)ethoxy]silane
CID 69453503
1-methyl-2-nitro-4-propan-2-yloxybenzene
CID 68969048

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene?
The IUPAC name of 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene (CID 114252570) is 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene?
The canonical SMILES for 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene is Cc1ccc(OCc2ccc(Br)s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene?
The InChIKey is MOQJSDOSMLQPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3S/c1-8-2-3-9(6-11(8)14(15)16)17-7-10-4-5-12(13)18-10/h2-6H,7H2,1H3.
What are the key properties of 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene?
2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene has a molecular weight of 328.19 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene is sourced from PubChem (CID 114252570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).