N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide

C11H13NO — CID 89162521

IUPACN-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)CC1=CC=CC1
InChIInChI=1S/C11H13NO/c1-3-6-11(13)12(2)9-10-7-4-5-8-10/h4-5,7H,8-9H2,1-2H3
InChIKeyAXLUFLBJFWVKPF-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.35
Rot. Bonds2

About N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide

N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide (PubChem CID 89162521) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide.

Molecular Properties

Compound NameN-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide
PubChem CID89162521
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC NameN-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)CC1=CC=CC1
InChIInChI=1S/C11H13NO/c1-3-6-11(13)12(2)9-10-7-4-5-8-10/h4-5,7H,8-9H2,1-2H3
InChIKeyAXLUFLBJFWVKPF-UHFFFAOYSA-N
XLogP1.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.35
H-Bond Donors ≤ 50
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-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide?
The IUPAC name of N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide (CID 89162521) is N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide.
What is the SMILES notation for N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide?
The canonical SMILES for N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide is CC#CC(=O)N(C)CC1=CC=CC1.
What is the InChIKey of N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide?
The InChIKey is AXLUFLBJFWVKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-3-6-11(13)12(2)9-10-7-4-5-8-10/h4-5,7H,8-9H2,1-2H3.
What are the key properties of N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide?
N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide has a molecular weight of 175.23 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopenta-1,3-dien-1-ylmethyl)-N-methylbut-2-ynamide is sourced from PubChem (CID 89162521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).