3-bromo-N-butylprop-2-ynamide

C7H10BrNO — CID 19434599

IUPAC3-bromo-N-butylprop-2-ynamide
SMILESCCCCNC(=O)C#CBr
InChIInChI=1S/C7H10BrNO/c1-2-3-6-9-7(10)4-5-8/h2-3,6H2,1H3,(H,9,10)
InChIKeyOTQFHAJXYNGOHH-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.26
Rot. Bonds3

About 3-bromo-N-butylprop-2-ynamide

3-bromo-N-butylprop-2-ynamide (PubChem CID 19434599) has the molecular formula C7H10BrNO and a molecular weight of 204.07 g/mol. Its IUPAC name is 3-bromo-N-butylprop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-butylprop-2-ynamide
PubChem CID19434599
Molecular FormulaC7H10BrNO
Molecular Weight204.07 g/mol
Exact Mass202.99
IUPAC Name3-bromo-N-butylprop-2-ynamide
SMILESCCCCNC(=O)C#CBr
InChIInChI=1S/C7H10BrNO/c1-2-3-6-9-7(10)4-5-8/h2-3,6H2,1H3,(H,9,10)
InChIKeyOTQFHAJXYNGOHH-UHFFFAOYSA-N
XLogP1.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-heptylprop-2-ynamide
CID 19434641
N-butyl-3-phenylprop-2-ynamide
CID 141247412
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
butylcarbamic acid
CID 3026651
1-butyl-3-cyanourea
CID 115571493
butylcarbamic acid;zinc
CID 141049802
N-butyl-1-phosphanylformamide
CID 89204579
butylcarbamoylazanium
CID 143909883
N-butylcarbamoyl chloride
CID 14251115
ethyl 4-(hexylamino)-4-oxobut-2-ynoate
CID 166163591
N-butyl-3-(4-methoxyphenyl)prop-2-ynamide
CID 50917907
1-butyl-3-octylurea
CID 17269600

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butylprop-2-ynamide?
The IUPAC name of 3-bromo-N-butylprop-2-ynamide (CID 19434599) is 3-bromo-N-butylprop-2-ynamide.
What is the SMILES notation for 3-bromo-N-butylprop-2-ynamide?
The canonical SMILES for 3-bromo-N-butylprop-2-ynamide is CCCCNC(=O)C#CBr.
What is the InChIKey of 3-bromo-N-butylprop-2-ynamide?
The InChIKey is OTQFHAJXYNGOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrNO/c1-2-3-6-9-7(10)4-5-8/h2-3,6H2,1H3,(H,9,10).
What are the key properties of 3-bromo-N-butylprop-2-ynamide?
3-bromo-N-butylprop-2-ynamide has a molecular weight of 204.07 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butylprop-2-ynamide is sourced from PubChem (CID 19434599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).