N-hept-5-ynoxyformamide

C8H13NO2 — CID 155211745

IUPACN-hept-5-ynoxyformamide
SMILESCC#CCCCCONC=O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-6-7-11-9-8-10/h8H,4-7H2,1H3,(H,9,10)
InChIKeyCGBXTPHSSICXDE-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.86
Rot. Bonds6

About N-hept-5-ynoxyformamide

N-hept-5-ynoxyformamide (PubChem CID 155211745) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is N-hept-5-ynoxyformamide.

Molecular Properties

Compound NameN-hept-5-ynoxyformamide
PubChem CID155211745
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC NameN-hept-5-ynoxyformamide
SMILESCC#CCCCCONC=O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-6-7-11-9-8-10/h8H,4-7H2,1H3,(H,9,10)
InChIKeyCGBXTPHSSICXDE-UHFFFAOYSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hept-5-ynoxyformamide?
The IUPAC name of N-hept-5-ynoxyformamide (CID 155211745) is N-hept-5-ynoxyformamide.
What is the SMILES notation for N-hept-5-ynoxyformamide?
The canonical SMILES for N-hept-5-ynoxyformamide is CC#CCCCCONC=O.
What is the InChIKey of N-hept-5-ynoxyformamide?
The InChIKey is CGBXTPHSSICXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-5-6-7-11-9-8-10/h8H,4-7H2,1H3,(H,9,10).
What are the key properties of N-hept-5-ynoxyformamide?
N-hept-5-ynoxyformamide has a molecular weight of 155.20 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hept-5-ynoxyformamide is sourced from PubChem (CID 155211745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).