2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene

C13H12BrNO4S — CID 43311798

IUPAC2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OCc1cccs1
InChIInChI=1S/C13H12BrNO4S/c1-18-12-5-9(7-14)11(15(16)17)6-13(12)19-8-10-3-2-4-20-10/h2-6H,7-8H2,1H3
InChIKeyKLSASLFCPNXZMD-UHFFFAOYSA-N
MW358.21 g/mol
LogP4.14
Rot. Bonds6

About 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene

2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene (PubChem CID 43311798) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene.

Molecular Properties

Compound Name2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
PubChem CID43311798
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene
SMILESCOc1cc(CBr)c([N+](=O)[O-])cc1OCc1cccs1
InChIInChI=1S/C13H12BrNO4S/c1-18-12-5-9(7-14)11(15(16)17)6-13(12)19-8-10-3-2-4-20-10/h2-6H,7-8H2,1H3
InChIKeyKLSASLFCPNXZMD-UHFFFAOYSA-N
XLogP4.14
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573
1-(bromomethyl)-5-methoxy-4-(2-methylpropoxy)-2-nitrobenzene
CID 43311784
2-[(2-methoxy-4,5-dimethylphenoxy)methyl]thiophene
CID 59921100
[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
CID 60887237
1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705226
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
CID 62114686
(1R)-1-[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]ethanol
CID 104890213
2-[(2-methoxyphenoxy)methyl]thiophene
CID 174917989
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
2-[5-(bromomethyl)-4-methoxy-2-nitrophenyl]acetic acid
CID 171011245
5-(bromomethyl)-2-methoxy-4-nitrobenzoic acid
CID 171011243
N-[[5-nitro-2-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60889783

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene?
The IUPAC name of 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene (CID 43311798) is 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene.
What is the SMILES notation for 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene?
The canonical SMILES for 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene is COc1cc(CBr)c([N+](=O)[O-])cc1OCc1cccs1.
What is the InChIKey of 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene?
The InChIKey is KLSASLFCPNXZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-18-12-5-9(7-14)11(15(16)17)6-13(12)19-8-10-3-2-4-20-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene?
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene has a molecular weight of 358.21 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]thiophene is sourced from PubChem (CID 43311798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).