N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride

C7H11BrClNO2 — CID 151424011

IUPACN-(2-bromo-2-ethylbutanoyl)carbamoyl chloride
SMILESCCC(Br)(CC)C(=O)NC(=O)Cl
InChIInChI=1S/C7H11BrClNO2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H,10,11,12)
InChIKeyPBDIARPATLODGA-UHFFFAOYSA-N
MW256.53 g/mol
LogP2.42
Rot. Bonds3

About N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride

N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride (PubChem CID 151424011) has the molecular formula C7H11BrClNO2 and a molecular weight of 256.53 g/mol. Its IUPAC name is N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride.

Molecular Properties

Compound NameN-(2-bromo-2-ethylbutanoyl)carbamoyl chloride
PubChem CID151424011
Molecular FormulaC7H11BrClNO2
Molecular Weight256.53 g/mol
Exact Mass254.97
IUPAC NameN-(2-bromo-2-ethylbutanoyl)carbamoyl chloride
SMILESCCC(Br)(CC)C(=O)NC(=O)Cl
InChIInChI=1S/C7H11BrClNO2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H,10,11,12)
InChIKeyPBDIARPATLODGA-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride?
The IUPAC name of N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride (CID 151424011) is N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride.
What is the SMILES notation for N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride?
The canonical SMILES for N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride is CCC(Br)(CC)C(=O)NC(=O)Cl.
What is the InChIKey of N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride?
The InChIKey is PBDIARPATLODGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrClNO2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H,10,11,12).
What are the key properties of N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride?
N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride has a molecular weight of 256.53 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-ethylbutanoyl)carbamoyl chloride is sourced from PubChem (CID 151424011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).