2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide

C9H14Br2N2O — CID 12945446

IUPAC2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide
SMILESCC(C)C(C)(C#N)NC(=O)C(Br)CBr
InChIInChI=1S/C9H14Br2N2O/c1-6(2)9(3,5-12)13-8(14)7(11)4-10/h6-7H,4H2,1-3H3,(H,13,14)
InChIKeyNDNZUINIJYUBJV-UHFFFAOYSA-N
MW326.03 g/mol
LogP2.20
Rot. Bonds4

About 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide

2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide (PubChem CID 12945446) has the molecular formula C9H14Br2N2O and a molecular weight of 326.03 g/mol. Its IUPAC name is 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide.

Molecular Properties

Compound Name2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide
PubChem CID12945446
Molecular FormulaC9H14Br2N2O
Molecular Weight326.03 g/mol
Exact Mass323.95
IUPAC Name2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide
SMILESCC(C)C(C)(C#N)NC(=O)C(Br)CBr
InChIInChI=1S/C9H14Br2N2O/c1-6(2)9(3,5-12)13-8(14)7(11)4-10/h6-7H,4H2,1-3H3,(H,13,14)
InChIKeyNDNZUINIJYUBJV-UHFFFAOYSA-N
XLogP2.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.03
LogP ≤ 52.20
H-Bond Donors ≤ 51
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 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide?
The IUPAC name of 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide (CID 12945446) is 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide.
What is the SMILES notation for 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide?
The canonical SMILES for 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide is CC(C)C(C)(C#N)NC(=O)C(Br)CBr.
What is the InChIKey of 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide?
The InChIKey is NDNZUINIJYUBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2N2O/c1-6(2)9(3,5-12)13-8(14)7(11)4-10/h6-7H,4H2,1-3H3,(H,13,14).
What are the key properties of 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide?
2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide has a molecular weight of 326.03 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-N-(2-cyano-3-methylbutan-2-yl)propanamide is sourced from PubChem (CID 12945446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).