N-(2-chloroethyl)hex-5-ynamide

C8H12ClNO — CID 102137890

IUPACN-(2-chloroethyl)hex-5-ynamide
SMILESC#CCCCC(=O)NCCCl
InChIInChI=1S/C8H12ClNO/c1-2-3-4-5-8(11)10-7-6-9/h1H,3-7H2,(H,10,11)
InChIKeyLGVLDGSPGGIWBH-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.14
Rot. Bonds5

About N-(2-chloroethyl)hex-5-ynamide

N-(2-chloroethyl)hex-5-ynamide (PubChem CID 102137890) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is N-(2-chloroethyl)hex-5-ynamide.

Molecular Properties

Compound NameN-(2-chloroethyl)hex-5-ynamide
PubChem CID102137890
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC NameN-(2-chloroethyl)hex-5-ynamide
SMILESC#CCCCC(=O)NCCCl
InChIInChI=1S/C8H12ClNO/c1-2-3-4-5-8(11)10-7-6-9/h1H,3-7H2,(H,10,11)
InChIKeyLGVLDGSPGGIWBH-UHFFFAOYSA-N
XLogP1.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.14
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

N-but-3-ynylhex-5-ynamide
CID 10630847
methyl N-[2-(hex-5-ynoylamino)ethyl]carbamate
CID 177307404
4-ethoxy-N-pent-4-ynylbutanamide
CID 103708929
N-(4-hydroxybutyl)pent-4-ynamide
CID 87258816
3-methylsulfanyl-N-pent-4-ynylpropanamide
CID 103708752
N-(2-aminoethyl)pent-4-ynamide
CID 103840698
N-hex-5-ynyl-3-methylsulfanylpropanamide
CID 103757804
N-but-3-ynylpent-4-enamide
CID 56765704
ethyl 4-(hept-6-ynoylamino)butanoate
CID 103907596
5-amino-N-but-3-ynylhexanamide
CID 82852148
N-hydroxyhept-6-ynamide
CID 71623064
2-[2-[2-[2-(hex-5-ynoylamino)ethoxy]ethoxy]ethoxy]ethyl N-hydrazinylcarbamate
CID 123413262

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)hex-5-ynamide?
The IUPAC name of N-(2-chloroethyl)hex-5-ynamide (CID 102137890) is N-(2-chloroethyl)hex-5-ynamide.
What is the SMILES notation for N-(2-chloroethyl)hex-5-ynamide?
The canonical SMILES for N-(2-chloroethyl)hex-5-ynamide is C#CCCCC(=O)NCCCl.
What is the InChIKey of N-(2-chloroethyl)hex-5-ynamide?
The InChIKey is LGVLDGSPGGIWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-2-3-4-5-8(11)10-7-6-9/h1H,3-7H2,(H,10,11).
What are the key properties of N-(2-chloroethyl)hex-5-ynamide?
N-(2-chloroethyl)hex-5-ynamide has a molecular weight of 173.64 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)hex-5-ynamide is sourced from PubChem (CID 102137890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).