2-cyano-N-hex-5-ynylacetamide

C9H12N2O — CID 104920077

IUPAC2-cyano-N-hex-5-ynylacetamide
SMILESC#CCCCCNC(=O)CC#N
InChIInChI=1S/C9H12N2O/c1-2-3-4-5-8-11-9(12)6-7-10/h1H,3-6,8H2,(H,11,12)
InChIKeySFPOEBUFMADINL-UHFFFAOYSA-N
MW164.21 g/mol
LogP0.82
Rot. Bonds5

About 2-cyano-N-hex-5-ynylacetamide

2-cyano-N-hex-5-ynylacetamide (PubChem CID 104920077) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 2-cyano-N-hex-5-ynylacetamide.

Molecular Properties

Compound Name2-cyano-N-hex-5-ynylacetamide
PubChem CID104920077
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name2-cyano-N-hex-5-ynylacetamide
SMILESC#CCCCCNC(=O)CC#N
InChIInChI=1S/C9H12N2O/c1-2-3-4-5-8-11-9(12)6-7-10/h1H,3-6,8H2,(H,11,12)
InChIKeySFPOEBUFMADINL-UHFFFAOYSA-N
XLogP0.82
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-cyano-N-icosylacetamide
CID 87316751
N-hex-5-ynyl-2-methylsulfonylacetamide
CID 103758108
N-hex-5-ynyl-3,3-dimethylbutanamide
CID 103758094
oct-7-ynylcarbamic acid
CID 174966346
2-formamido-N-hex-5-ynylacetamide
CID 143163619
N-[4-[(2-cyanoacetyl)amino]butyl]-2-methylprop-2-enamide
CID 146301935
2-cyano-N-[4-(diethylamino)butyl]acetamide
CID 22689010
N-hex-5-ynyl-3-methylsulfanylpropanamide
CID 103757804
N-hex-5-ynyl-2-(propan-2-ylamino)acetamide
CID 106213054
methyl N-hex-5-ynylcarbamate
CID 103758218
1-hex-5-ynyl-3-methylurea
CID 103757181
N-[3-[(2-cyanoacetyl)amino]propyl]cyclopentanecarboxamide
CID 108924397

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-hex-5-ynylacetamide?
The IUPAC name of 2-cyano-N-hex-5-ynylacetamide (CID 104920077) is 2-cyano-N-hex-5-ynylacetamide.
What is the SMILES notation for 2-cyano-N-hex-5-ynylacetamide?
The canonical SMILES for 2-cyano-N-hex-5-ynylacetamide is C#CCCCCNC(=O)CC#N.
What is the InChIKey of 2-cyano-N-hex-5-ynylacetamide?
The InChIKey is SFPOEBUFMADINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-3-4-5-8-11-9(12)6-7-10/h1H,3-6,8H2,(H,11,12).
What are the key properties of 2-cyano-N-hex-5-ynylacetamide?
2-cyano-N-hex-5-ynylacetamide has a molecular weight of 164.21 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-hex-5-ynylacetamide is sourced from PubChem (CID 104920077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).