2-bromo-N-hex-5-ynylpropanamide

C9H14BrNO — CID 106211130

IUPAC2-bromo-N-hex-5-ynylpropanamide
SMILESC#CCCCCNC(=O)C(C)Br
InChIInChI=1S/C9H14BrNO/c1-3-4-5-6-7-11-9(12)8(2)10/h1,8H,4-7H2,2H3,(H,11,12)
InChIKeyBZELBMHCMVRPCU-UHFFFAOYSA-N
MW232.12 g/mol
LogP1.69
Rot. Bonds5

About 2-bromo-N-hex-5-ynylpropanamide

2-bromo-N-hex-5-ynylpropanamide (PubChem CID 106211130) has the molecular formula C9H14BrNO and a molecular weight of 232.12 g/mol. Its IUPAC name is 2-bromo-N-hex-5-ynylpropanamide.

Molecular Properties

Compound Name2-bromo-N-hex-5-ynylpropanamide
PubChem CID106211130
Molecular FormulaC9H14BrNO
Molecular Weight232.12 g/mol
Exact Mass231.03
IUPAC Name2-bromo-N-hex-5-ynylpropanamide
SMILESC#CCCCCNC(=O)C(C)Br
InChIInChI=1S/C9H14BrNO/c1-3-4-5-6-7-11-9(12)8(2)10/h1,8H,4-7H2,2H3,(H,11,12)
InChIKeyBZELBMHCMVRPCU-UHFFFAOYSA-N
XLogP1.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-cyanobutyl)propanamide
CID 107905319
2-amino-N-hex-5-ynylbutanamide
CID 103950447
2-(methylamino)-N-pent-4-ynylpropanamide
CID 106221794
(2R)-2-amino-N-hex-5-ynyl-3,3-dimethylbutanamide
CID 106213078
N-hex-5-ynyl-2-(propan-2-ylamino)acetamide
CID 106213054
1-hex-5-ynyl-3-methylurea
CID 103757181
methyl N-hex-5-ynylcarbamate
CID 103758218
3-amino-2-methyl-N-pent-4-ynylpropanamide
CID 106221793
(2R)-2-amino-N-hex-5-ynylpentanamide
CID 106213082
oct-7-ynylcarbamic acid
CID 174966346
2-bromo-N-(3-fluoropropyl)propanamide
CID 130503981
2-cyclopropyl-N-pent-4-ynylpropanamide
CID 103721944

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-hex-5-ynylpropanamide?
The IUPAC name of 2-bromo-N-hex-5-ynylpropanamide (CID 106211130) is 2-bromo-N-hex-5-ynylpropanamide.
What is the SMILES notation for 2-bromo-N-hex-5-ynylpropanamide?
The canonical SMILES for 2-bromo-N-hex-5-ynylpropanamide is C#CCCCCNC(=O)C(C)Br.
What is the InChIKey of 2-bromo-N-hex-5-ynylpropanamide?
The InChIKey is BZELBMHCMVRPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO/c1-3-4-5-6-7-11-9(12)8(2)10/h1,8H,4-7H2,2H3,(H,11,12).
What are the key properties of 2-bromo-N-hex-5-ynylpropanamide?
2-bromo-N-hex-5-ynylpropanamide has a molecular weight of 232.12 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-hex-5-ynylpropanamide is sourced from PubChem (CID 106211130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).