3-bromo-N-heptylprop-2-ynamide

C10H16BrNO — CID 19434641

IUPAC3-bromo-N-heptylprop-2-ynamide
SMILESCCCCCCCNC(=O)C#CBr
InChIInChI=1S/C10H16BrNO/c1-2-3-4-5-6-9-12-10(13)7-8-11/h2-6,9H2,1H3,(H,12,13)
InChIKeyPFIKCCAHGNOWCD-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.43
Rot. Bonds6

About 3-bromo-N-heptylprop-2-ynamide

3-bromo-N-heptylprop-2-ynamide (PubChem CID 19434641) has the molecular formula C10H16BrNO and a molecular weight of 246.15 g/mol. Its IUPAC name is 3-bromo-N-heptylprop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-heptylprop-2-ynamide
PubChem CID19434641
Molecular FormulaC10H16BrNO
Molecular Weight246.15 g/mol
Exact Mass245.04
IUPAC Name3-bromo-N-heptylprop-2-ynamide
SMILESCCCCCCCNC(=O)C#CBr
InChIInChI=1S/C10H16BrNO/c1-2-3-4-5-6-9-12-10(13)7-8-11/h2-6,9H2,1H3,(H,12,13)
InChIKeyPFIKCCAHGNOWCD-UHFFFAOYSA-N
XLogP2.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.43
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-butylprop-2-ynamide
CID 19434599
ethyl 4-(hexylamino)-4-oxobut-2-ynoate
CID 166163591
N-heptylcarbamoyl fluoride
CID 135303527
N,N'-diheptyloxamide
CID 3417538
N-hexyl-3-phenylprop-2-ynamide
CID 155936824
N-hexadecyl-N'-[2-[[2-(hexadecylamino)-2-oxoacetyl]amino]ethyl]oxamide
CID 154464806
N-hexylacetamide
CID 24129
N-nonadecylacetamide
CID 54574805
1-butyl-3-octylurea
CID 17269600
N-pentadecylacetamide
CID 12009452
1-propyl-3-tridecylurea
CID 10934987
N-nonylcarbamoyl chloride
CID 89287231

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-heptylprop-2-ynamide?
The IUPAC name of 3-bromo-N-heptylprop-2-ynamide (CID 19434641) is 3-bromo-N-heptylprop-2-ynamide.
What is the SMILES notation for 3-bromo-N-heptylprop-2-ynamide?
The canonical SMILES for 3-bromo-N-heptylprop-2-ynamide is CCCCCCCNC(=O)C#CBr.
What is the InChIKey of 3-bromo-N-heptylprop-2-ynamide?
The InChIKey is PFIKCCAHGNOWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO/c1-2-3-4-5-6-9-12-10(13)7-8-11/h2-6,9H2,1H3,(H,12,13).
What are the key properties of 3-bromo-N-heptylprop-2-ynamide?
3-bromo-N-heptylprop-2-ynamide has a molecular weight of 246.15 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-heptylprop-2-ynamide is sourced from PubChem (CID 19434641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).