(5-bromo-3-nitrothiophen-2-yl)methyl formate

C6H4BrNO4S — CID 174565561

IUPAC(5-bromo-3-nitrothiophen-2-yl)methyl formate
SMILESO=COCc1sc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4BrNO4S/c7-6-1-4(8(10)11)5(13-6)2-12-3-9/h1,3H,2H2
InChIKeyDYRAELXGKCYZRC-UHFFFAOYSA-N
MW266.07 g/mol
LogP2.09
Rot. Bonds4

About (5-bromo-3-nitrothiophen-2-yl)methyl formate

(5-bromo-3-nitrothiophen-2-yl)methyl formate (PubChem CID 174565561) has the molecular formula C6H4BrNO4S and a molecular weight of 266.07 g/mol. Its IUPAC name is (5-bromo-3-nitrothiophen-2-yl)methyl formate.

Molecular Properties

Compound Name(5-bromo-3-nitrothiophen-2-yl)methyl formate
PubChem CID174565561
Molecular FormulaC6H4BrNO4S
Molecular Weight266.07 g/mol
Exact Mass264.90
IUPAC Name(5-bromo-3-nitrothiophen-2-yl)methyl formate
SMILESO=COCc1sc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C6H4BrNO4S/c7-6-1-4(8(10)11)5(13-6)2-12-3-9/h1,3H,2H2
InChIKeyDYRAELXGKCYZRC-UHFFFAOYSA-N
XLogP2.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.07
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-3-nitrothiophen-2-yl)acetic acid
CID 174559070
(3-methoxy-4-nitrophenyl)methyl formate
CID 54421390
(8-nitronaphthalen-1-yl)methyl formate
CID 89338889
(3-amino-5-methylthiophen-2-yl)methyl formate
CID 175065752
2,4-dibromo-7-nitro-1-benzothiophene
CID 130826552
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
2-bromo-5-nitro-1-benzothiophen-6-amine
CID 130805152
2-(4-bromo-5-methoxy-2-nitrophenyl)acetaldehyde
CID 172609381
3-(5-bromo-2-nitrophenoxy)propanal
CID 166167421
2-amino-1-(5-bromo-4-nitrothiophen-2-yl)ethanone
CID 130981635
2-[5-(4-aminophenyl)sulfanyl-4-nitrothiophen-2-yl]ethyl formate
CID 174559594
2-bromo-5-[(4-methyl-3-nitrophenoxy)methyl]thiophene
CID 114252570

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-nitrothiophen-2-yl)methyl formate?
The IUPAC name of (5-bromo-3-nitrothiophen-2-yl)methyl formate (CID 174565561) is (5-bromo-3-nitrothiophen-2-yl)methyl formate.
What is the SMILES notation for (5-bromo-3-nitrothiophen-2-yl)methyl formate?
The canonical SMILES for (5-bromo-3-nitrothiophen-2-yl)methyl formate is O=COCc1sc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (5-bromo-3-nitrothiophen-2-yl)methyl formate?
The InChIKey is DYRAELXGKCYZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO4S/c7-6-1-4(8(10)11)5(13-6)2-12-3-9/h1,3H,2H2.
What are the key properties of (5-bromo-3-nitrothiophen-2-yl)methyl formate?
(5-bromo-3-nitrothiophen-2-yl)methyl formate has a molecular weight of 266.07 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-nitrothiophen-2-yl)methyl formate is sourced from PubChem (CID 174565561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).