N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

C15H13NO — CID 141293206

IUPACN-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESC#CC(C)(C)NC(=O)C1=C2C=C3CC3=C2C=C1
InChIInChI=1S/C15H13NO/c1-4-15(2,3)16-14(17)11-6-5-10-12-7-9(12)8-13(10)11/h1,5-6,8H,7H2,2-3H3,(H,16,17)
InChIKeyQMBYTBSGQCSUMQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.02
Rot. Bonds2

About N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide

N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (PubChem CID 141293206) has the molecular formula C15H13NO and a molecular weight of 223.27 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
PubChem CID141293206
Molecular FormulaC15H13NO
Molecular Weight223.27 g/mol
Exact Mass223.10
IUPAC NameN-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
SMILESC#CC(C)(C)NC(=O)C1=C2C=C3CC3=C2C=C1
InChIInChI=1S/C15H13NO/c1-4-15(2,3)16-14(17)11-6-5-10-12-7-9(12)8-13(10)11/h1,5-6,8H,7H2,2-3H3,(H,16,17)
InChIKeyQMBYTBSGQCSUMQ-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide (CID 141293206) is N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is C#CC(C)(C)NC(=O)C1=C2C=C3CC3=C2C=C1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
The InChIKey is QMBYTBSGQCSUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO/c1-4-15(2,3)16-14(17)11-6-5-10-12-7-9(12)8-13(10)11/h1,5-6,8H,7H2,2-3H3,(H,16,17).
What are the key properties of N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide?
N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide has a molecular weight of 223.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide is sourced from PubChem (CID 141293206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).