N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide

C10H13BrN2O4S — CID 114033525

IUPACN-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide
SMILESCOCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H13BrN2O4S/c1-17-7-6-12(5-4-11)10(14)8-2-3-9(18-8)13(15)16/h2-3H,4-7H2,1H3
InChIKeyQRBVLKZFKROKMU-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.14
Rot. Bonds7

About N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide

N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide (PubChem CID 114033525) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide
PubChem CID114033525
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC NameN-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide
SMILESCOCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C10H13BrN2O4S/c1-17-7-6-12(5-4-11)10(14)8-2-3-9(18-8)13(15)16/h2-3H,4-7H2,1H3
InChIKeyQRBVLKZFKROKMU-UHFFFAOYSA-N
XLogP2.14
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.14
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

N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
CID 113468312
5-bromo-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 61073233
N-(2-methoxyethoxy)-5-nitrothiophene-2-carboxamide
CID 79676242
N-(2-bromoethyl)-5-chloro-N-(2-methoxyethyl)furan-2-carboxamide
CID 106690138
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
3-[5-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907312
N-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 31240712
N-(5-bromo-2,2-dimethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106145018
N-(2-hydroxyethyl)-5-nitro-N-pentan-3-ylthiophene-2-carboxamide
CID 54994566
N-(2-bromo-3-ethylpentyl)-5-nitrothiophene-2-carboxamide
CID 106288052
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
N-(2-bromoethyl)-5-chloro-N-propylthiophene-2-carboxamide
CID 80665544

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide (CID 114033525) is N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide is COCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide?
The InChIKey is QRBVLKZFKROKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c1-17-7-6-12(5-4-11)10(14)8-2-3-9(18-8)13(15)16/h2-3H,4-7H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide?
N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide has a molecular weight of 337.20 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 114033525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).