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

C10H13BrN2O5 — CID 113468312

IUPACN-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
SMILESCOCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H13BrN2O5/c1-17-7-6-12(5-4-11)10(14)8-2-3-9(18-8)13(15)16/h2-3H,4-7H2,1H3
InChIKeyPENFLMCAQRRJBY-UHFFFAOYSA-N
MW321.13 g/mol
LogP1.67
Rot. Bonds7

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

N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide (PubChem CID 113468312) has the molecular formula C10H13BrN2O5 and a molecular weight of 321.13 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
PubChem CID113468312
Molecular FormulaC10H13BrN2O5
Molecular Weight321.13 g/mol
Exact Mass320.00
IUPAC NameN-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
SMILESCOCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H13BrN2O5/c1-17-7-6-12(5-4-11)10(14)8-2-3-9(18-8)13(15)16/h2-3H,4-7H2,1H3
InChIKeyPENFLMCAQRRJBY-UHFFFAOYSA-N
XLogP1.67
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 51.67
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-hydroxyethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
CID 115902264
N-(2-bromoethyl)-5-chloro-N-(2-methoxyethyl)furan-2-carboxamide
CID 106690138
N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrothiophene-2-carboxamide
CID 114033525
N,N-bis(2-methoxyethyl)-1-(5-nitrofuran-2-carbonyl)azetidine-3-carboxamide
CID 90511996
N-ethyl-N-(3-hydroxypropyl)-5-nitrofuran-2-carboxamide
CID 113339443
3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 61006997
N-(1-bromo-3-methoxypropan-2-yl)-5-nitrofuran-2-carboxamide
CID 106184442
N-(2-chloro-3-methoxypropyl)-N-methyl-5-nitrofuran-2-carboxamide
CID 63397993
N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
CID 3312705
N-[2-(4-bromophenoxy)ethyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 112793958
[methyl-(5-nitrofuran-2-carbonyl)amino] 5-nitrofuran-2-carboxylate
CID 53323017
2-bromo-1-(5-nitrofuran-2-yl)ethanone
CID 11241786

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide (CID 113468312) is N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide is COCCN(CCBr)C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide?
The InChIKey is PENFLMCAQRRJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O5/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-nitrofuran-2-carboxamide?
N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide has a molecular weight of 321.13 g/mol, XLogP of 1.67, 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-nitrofuran-2-carboxamide is sourced from PubChem (CID 113468312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).