2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate

C7H13BrFeN2O6P — CID 88764343

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate
SMILESCCC(Br)(CC)C(=O)NC(N)=O.O=P([O-])([O-])[O-].[Fe+3]
InChIInChI=1S/C7H13BrN2O2.Fe.H3O4P/c1-3-7(8,4-2)5(11)10-6(9)12;;1-5(2,3)4/h3-4H2,1-2H3,(H3,9,10,11,12);;(H3,1,2,3,4)/q;+3;/p-3
InChIKeySVMVBTJIRKKCAB-UHFFFAOYSA-K
MW387.91 g/mol
LogP-1.69
Rot. Bonds3

About 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate

2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate (PubChem CID 88764343) has the molecular formula C7H13BrFeN2O6P and a molecular weight of 387.91 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate
PubChem CID88764343
Molecular FormulaC7H13BrFeN2O6P
Molecular Weight387.91 g/mol
Exact Mass386.90
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate
SMILESCCC(Br)(CC)C(=O)NC(N)=O.O=P([O-])([O-])[O-].[Fe+3]
InChIInChI=1S/C7H13BrN2O2.Fe.H3O4P/c1-3-7(8,4-2)5(11)10-6(9)12;;1-5(2,3)4/h3-4H2,1-2H3,(H3,9,10,11,12);;(H3,1,2,3,4)/q;+3;/p-3
InChIKeySVMVBTJIRKKCAB-UHFFFAOYSA-K
XLogP-1.69
TPSA158.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-carbamoyl-2-ethylbutanamide;ethane
CID 87656093
azane;2-bromo-N-carbamoyl-2-ethylbutanamide
CID 173440732
2-bromo-N-carbamoyl-2-ethylbutanamide;hexanedioic acid;hydrochloride
CID 87252337
2-bromo-N-carbamoyl-2-ethylbutanamide;pentyl dihydrogen phosphate
CID 88736251
azetidine;2-bromo-N-carbamoyl-2-ethylbutanamide
CID 134249157
bicyclo[2.2.1]heptane;2-bromo-N-carbamoyl-2-ethylbutanamide
CID 67292805
2-bromo-N-carbamoyl-2-ethylbutanamide;phosphono dihydrogen phosphate;piperazine
CID 87707474
2-bromo-N-carbamoyl-2-ethylbutanamide;(4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaene
CID 87902355
N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride
CID 151424011
2-bromo-N-carbamoyl-2-ethylbutanamide;N,N-dimethyl-2,2-diphenylacetamide
CID 66811490
2-bromo-N-carbamoyl-2-ethylbutanamide;butane;3-(2,3-dicarboxyphenyl)phthalic acid;hydrochloride
CID 67783069
N-carbamoyl-2-ethyl-2-methoxybutanamide
CID 23273727

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate (CID 88764343) is 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate is CCC(Br)(CC)C(=O)NC(N)=O.O=P([O-])([O-])[O-].[Fe+3].
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate?
The InChIKey is SVMVBTJIRKKCAB-UHFFFAOYSA-K. The full InChI is InChI=1S/C7H13BrN2O2.Fe.H3O4P/c1-3-7(8,4-2)5(11)10-6(9)12;;1-5(2,3)4/h3-4H2,1-2H3,(H3,9,10,11,12);;(H3,1,2,3,4)/q;+3;/p-3.
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate?
2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate has a molecular weight of 387.91 g/mol, XLogP of -1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;iron(3+);phosphate is sourced from PubChem (CID 88764343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).