N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H15NO — CID 114390058

IUPACN-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC#CC(C)NC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H15NO/c1-3-8(2)13-12(14)11-7-9-4-5-10(11)6-9/h1,4-5,8-11H,6-7H2,2H3,(H,13,14)
InChIKeyRHQUJUXVKPNPSS-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.34
Rot. Bonds2

About N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide

N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 114390058) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID114390058
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC NameN-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESC#CC(C)NC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H15NO/c1-3-8(2)13-12(14)11-7-9-4-5-10(11)6-9/h1,4-5,8-11H,6-7H2,2H3,(H,13,14)
InChIKeyRHQUJUXVKPNPSS-UHFFFAOYSA-N
XLogP1.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1-thiophen-2-ylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68595590
4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
CID 81064143
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-2-methylpropan-1-one
CID 102086343
N-[cyano-(4-fluorophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 136523218
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid
CID 79806192
(2S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-2-hydroxypropan-1-one
CID 10034968
(1R,2R,4S)-N-[(1S,2S)-1-(4-methylphenyl)-2-methylsulfonylpropyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 129432686
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380398
(1R,2S,4S)-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98346460
N-[1-(4-pyrimidin-5-ylphenyl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71985312
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
N-hex-5-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 103758684

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 114390058) is N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide is C#CC(C)NC(=O)C1CC2C=CC1C2.
What is the InChIKey of N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RHQUJUXVKPNPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-8(2)13-12(14)11-7-9-4-5-10(11)6-9/h1,4-5,8-11H,6-7H2,2H3,(H,13,14).
What are the key properties of N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 189.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 114390058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).