acetylene;benzene;pyrrolidine

C12H17N — CID 142935026

IUPACacetylene;benzene;pyrrolidine
SMILESC#C.C1CCNC1.c1ccccc1
InChIInChI=1S/C6H6.C4H9N.C2H2/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2/h1-6H;5H,1-4H2;1-2H
InChIKeyUOGKHOONWMCXIM-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.31
Rot. Bonds

About acetylene;benzene;pyrrolidine

acetylene;benzene;pyrrolidine (PubChem CID 142935026) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is acetylene;benzene;pyrrolidine.

Molecular Properties

Compound Nameacetylene;benzene;pyrrolidine
PubChem CID142935026
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Nameacetylene;benzene;pyrrolidine
SMILESC#C.C1CCNC1.c1ccccc1
InChIInChI=1S/C6H6.C4H9N.C2H2/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2/h1-6H;5H,1-4H2;1-2H
InChIKeyUOGKHOONWMCXIM-UHFFFAOYSA-N
XLogP2.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,12,23,34-tetrazacyclotetratetracontane
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1,6,13-triazacyclononadecane
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1,8,15,22-tetrazacyclooctacosane
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azacyclotriacontane
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CID 87764117
CID 87764117
1,5,9,14,18,22-hexazacyclohexacosane;hexahydrochloride
CID 71676783
λ2-plumbane;piperidine
CID 174691301
1,4,11,14-tetrazacycloicosane
CID 10989751

Frequently Asked Questions

What is the IUPAC name of acetylene;benzene;pyrrolidine?
The IUPAC name of acetylene;benzene;pyrrolidine (CID 142935026) is acetylene;benzene;pyrrolidine.
What is the SMILES notation for acetylene;benzene;pyrrolidine?
The canonical SMILES for acetylene;benzene;pyrrolidine is C#C.C1CCNC1.c1ccccc1.
What is the InChIKey of acetylene;benzene;pyrrolidine?
The InChIKey is UOGKHOONWMCXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H9N.C2H2/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2/h1-6H;5H,1-4H2;1-2H.
What are the key properties of acetylene;benzene;pyrrolidine?
acetylene;benzene;pyrrolidine has a molecular weight of 175.28 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;benzene;pyrrolidine is sourced from PubChem (CID 142935026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).