bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline

C14H11N — CID 21083105

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline
SMILESC#Cc1ccccc1N.c1cc2ccc1-2
InChIInChI=1S/C8H7N.C6H4/c1-2-7-5-3-4-6-8(7)9;1-2-6-4-3-5(1)6/h1,3-6H,9H2;1-4H
InChIKeyPZHBHJDUSLXVTQ-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.92
Rot. Bonds

About bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline

bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline (PubChem CID 21083105) has the molecular formula C14H11N and a molecular weight of 193.25 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline
PubChem CID21083105
Molecular FormulaC14H11N
Molecular Weight193.25 g/mol
Exact Mass193.09
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline
SMILESC#Cc1ccccc1N.c1cc2ccc1-2
InChIInChI=1S/C8H7N.C6H4/c1-2-7-5-3-4-6-8(7)9;1-2-6-4-3-5(1)6/h1,3-6H,9H2;1-4H
InChIKeyPZHBHJDUSLXVTQ-UHFFFAOYSA-N
XLogP2.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-5-(2-ethynylphenyl)aniline
CID 86597915
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylphenol
CID 22327927
2,3-diethynylaniline
CID 71361995
4-ethynylnaphthalen-1-amine;5-ethynylnaphthalen-1-amine
CID 161214551
3-ethynyl-2-phenylsulfanylaniline
CID 54107954
bicyclo[2.2.0]hexa-1,3,5-triene;1,3,5,7-tetrakis(2-ethynylphenyl)adamantane
CID 22256998
2-aminobenzonitrile;hydroiodide
CID 68879264
2-aminobenzonitrile;methane
CID 175308873
bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride
CID 87639988
2-ethynyl-1,4-diphenylbenzene
CID 173113752
2-[4-(4-methylphenyl)phenyl]aniline
CID 154563208
2,4-diethynylaniline
CID 22486691

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline (CID 21083105) is bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline is C#Cc1ccccc1N.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline?
The InChIKey is PZHBHJDUSLXVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C6H4/c1-2-7-5-3-4-6-8(7)9;1-2-6-4-3-5(1)6/h1,3-6H,9H2;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline?
bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline has a molecular weight of 193.25 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;2-ethynylaniline is sourced from PubChem (CID 21083105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).