2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide

C9H15BrN2O — CID 63224173

IUPAC2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)C(C)CC#N
InChIInChI=1S/C9H15BrN2O/c1-4-8(10)9(13)12(3)7(2)5-6-11/h7-8H,4-5H2,1-3H3
InChIKeyXAMSRAUKAKIDHW-UHFFFAOYSA-N
MW247.14 g/mol
LogP1.92
Rot. Bonds4

About 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide

2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide (PubChem CID 63224173) has the molecular formula C9H15BrN2O and a molecular weight of 247.14 g/mol. Its IUPAC name is 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide
PubChem CID63224173
Molecular FormulaC9H15BrN2O
Molecular Weight247.14 g/mol
Exact Mass246.04
IUPAC Name2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide
SMILESCCC(Br)C(=O)N(C)C(C)CC#N
InChIInChI=1S/C9H15BrN2O/c1-4-8(10)9(13)12(3)7(2)5-6-11/h7-8H,4-5H2,1-3H3
InChIKeyXAMSRAUKAKIDHW-UHFFFAOYSA-N
XLogP1.92
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The IUPAC name of 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide (CID 63224173) is 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide.
What is the SMILES notation for 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The canonical SMILES for 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide is CCC(Br)C(=O)N(C)C(C)CC#N.
What is the InChIKey of 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
The InChIKey is XAMSRAUKAKIDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O/c1-4-8(10)9(13)12(3)7(2)5-6-11/h7-8H,4-5H2,1-3H3.
What are the key properties of 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide?
2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide has a molecular weight of 247.14 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-cyanopropan-2-yl)-N-methylbutanamide is sourced from PubChem (CID 63224173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).