N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide

C12H17BrN2O4 — CID 106255029

IUPACN-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide
SMILESCCC(CC)(CBr)CNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H17BrN2O4/c1-3-12(4-2,7-13)8-14-11(16)9-5-6-10(19-9)15(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyDOXGWADHWCJWGR-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.12
Rot. Bonds7

About N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide

N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide (PubChem CID 106255029) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide
PubChem CID106255029
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC NameN-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide
SMILESCCC(CC)(CBr)CNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H17BrN2O4/c1-3-12(4-2,7-13)8-14-11(16)9-5-6-10(19-9)15(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyDOXGWADHWCJWGR-UHFFFAOYSA-N
XLogP3.12
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-(4-bromo-2-ethylbutyl)-5-nitrofuran-2-carboxamide
CID 113276420
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N-[(2S)-2-hydroxy-2-thiophen-3-ylpropyl]-5-nitrofuran-2-carboxamide
CID 97020043
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
N-butan-2-yl-5-nitrofuran-2-carboxamide
CID 4273319
5-chloro-N-[2-(chloromethyl)-2-ethylbutyl]furan-2-carboxamide
CID 106253138
N'-methyl-5-nitrofuran-2-carbohydrazide
CID 3299962
N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146681

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide (CID 106255029) is N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide is CCC(CC)(CBr)CNC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide?
The InChIKey is DOXGWADHWCJWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-3-12(4-2,7-13)8-14-11(16)9-5-6-10(19-9)15(17)18/h5-6H,3-4,7-8H2,1-2H3,(H,14,16).
What are the key properties of N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide?
N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide has a molecular weight of 333.18 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2-ethylbutyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 106255029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).