bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride

C17H14ClN3 — CID 87639988

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride
SMILESC#Cc1ccccc1-c1cnc(N)[nH]1.Cl.c1cc2ccc1-2
InChIInChI=1S/C11H9N3.C6H4.ClH/c1-2-8-5-3-4-6-9(8)10-7-13-11(12)14-10;1-2-6-4-3-5(1)6;/h1,3-7H,(H3,12,13,14);1-4H;1H
InChIKeyNGUSAKJLJIPBHD-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.73
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride

bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride (PubChem CID 87639988) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride
PubChem CID87639988
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride
SMILESC#Cc1ccccc1-c1cnc(N)[nH]1.Cl.c1cc2ccc1-2
InChIInChI=1S/C11H9N3.C6H4.ClH/c1-2-8-5-3-4-6-9(8)10-7-13-11(12)14-10;1-2-6-4-3-5(1)6;/h1,3-7H,(H3,12,13,14);1-4H;1H
InChIKeyNGUSAKJLJIPBHD-UHFFFAOYSA-N
XLogP3.73
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride (CID 87639988) is bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride is C#Cc1ccccc1-c1cnc(N)[nH]1.Cl.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride?
The InChIKey is NGUSAKJLJIPBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3.C6H4.ClH/c1-2-8-5-3-4-6-9(8)10-7-13-11(12)14-10;1-2-6-4-3-5(1)6;/h1,3-7H,(H3,12,13,14);1-4H;1H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride?
bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 3.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;5-(2-ethynylphenyl)-1H-imidazol-2-amine;hydrochloride is sourced from PubChem (CID 87639988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).