N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C14H19NO — CID 103758684

IUPACN-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC#CCCCCNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C14H19NO/c1-2-3-4-5-8-15-14(16)13-10-11-6-7-12(13)9-11/h1,6-7,11-13H,3-5,8-10H2,(H,15,16)
InChIKeyXVVBSKYKSHYKMG-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.12
Rot. Bonds5

About N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide

N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 103758684) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID103758684
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC NameN-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC#CCCCCNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C14H19NO/c1-2-3-4-5-8-15-14(16)13-10-11-6-7-12(13)9-11/h1,6-7,11-13H,3-5,8-10H2,(H,15,16)
InChIKeyXVVBSKYKSHYKMG-UHFFFAOYSA-N
XLogP2.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(6-oxohexyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 145444587
methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
CID 43404648
ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
CID 95358495
N-hex-5-ynylcyclopropanecarboxamide
CID 103758008
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859
(1R,2S,4S)-N-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124855759
(1R,2S,4S)-N-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124855758
CID 175824171
CID 175824171
2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 103829449
N-(4-dimethylphosphanyl-4-methylphosphanylbutyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167178973
N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54017402
2-amino-N-hex-5-ynylcyclohexane-1-carboxamide
CID 106212965

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 103758684) is N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide is C#CCCCCNC(=O)C1CC2C=CC1C2.
What is the InChIKey of N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is XVVBSKYKSHYKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-2-3-4-5-8-15-14(16)13-10-11-6-7-12(13)9-11/h1,6-7,11-13H,3-5,8-10H2,(H,15,16).
What are the key properties of N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 217.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 103758684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).