2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene

C15H10BrNO3S — CID 63691873

IUPAC2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene
SMILESO=[N+]([O-])c1ccc(OCc2ccc(Br)s2)c2ccccc12
InChIInChI=1S/C15H10BrNO3S/c16-15-8-5-10(21-15)9-20-14-7-6-13(17(18)19)11-3-1-2-4-12(11)14/h1-8H,9H2
InChIKeyBLEZPUKYULTEFS-UHFFFAOYSA-N
MW364.22 g/mol
LogP5.15
Rot. Bonds4

About 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene

2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene (PubChem CID 63691873) has the molecular formula C15H10BrNO3S and a molecular weight of 364.22 g/mol. Its IUPAC name is 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene
PubChem CID63691873
Molecular FormulaC15H10BrNO3S
Molecular Weight364.22 g/mol
Exact Mass362.96
IUPAC Name2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene
SMILESO=[N+]([O-])c1ccc(OCc2ccc(Br)s2)c2ccccc12
InChIInChI=1S/C15H10BrNO3S/c16-15-8-5-10(21-15)9-20-14-7-6-13(17(18)19)11-3-1-2-4-12(11)14/h1-8H,9H2
InChIKeyBLEZPUKYULTEFS-UHFFFAOYSA-N
XLogP5.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.22
LogP ≤ 55.15
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-bromo-6-nitrophenoxy)methyl]thiophene
CID 81499595
2-bromo-5-[(2-methyl-3-nitrophenoxy)methyl]thiophene
CID 47214173
2-bromo-5-[(2,5-dimethyl-4-nitrophenoxy)methyl]thiophene
CID 55192236
2-bromo-5-[(3-methyl-2-nitrophenoxy)methyl]thiophene
CID 54942329
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
CID 114252570
[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
CID 60887237
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
[2-[(5-bromothiophen-2-yl)methoxy]phenyl]methanol
CID 28562651
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene?
The IUPAC name of 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene (CID 63691873) is 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene?
The canonical SMILES for 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene is O=[N+]([O-])c1ccc(OCc2ccc(Br)s2)c2ccccc12.
What is the InChIKey of 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene?
The InChIKey is BLEZPUKYULTEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO3S/c16-15-8-5-10(21-15)9-20-14-7-6-13(17(18)19)11-3-1-2-4-12(11)14/h1-8H,9H2.
What are the key properties of 2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene?
2-bromo-5-[(4-nitronaphthalen-1-yl)oxymethyl]thiophene has a molecular weight of 364.22 g/mol, XLogP of 5.15, 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-nitronaphthalen-1-yl)oxymethyl]thiophene is sourced from PubChem (CID 63691873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).