4,5-dihydro-1H-imidazol-1-ium benzoate

C10H12N2O2 — CID 161377971

IUPAC4,5-dihydro-1H-imidazol-1-ium benzoate
SMILESC1=NCC[NH2+]1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C3H6N2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1/h1-5H,(H,8,9);3H,1-2H2,(H,4,5)
InChIKeyVRIFBJRKBGQKNS-UHFFFAOYSA-N
MW192.22 g/mol
LogP-1.36
Rot. Bonds1

About 4,5-dihydro-1H-imidazol-1-ium benzoate

4,5-dihydro-1H-imidazol-1-ium benzoate (PubChem CID 161377971) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazol-1-ium benzoate.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazol-1-ium benzoate
PubChem CID161377971
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name4,5-dihydro-1H-imidazol-1-ium benzoate
SMILESC1=NCC[NH2+]1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C3H6N2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1/h1-5H,(H,8,9);3H,1-2H2,(H,4,5)
InChIKeyVRIFBJRKBGQKNS-UHFFFAOYSA-N
XLogP-1.36
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Piperazinium benzoate
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Pyrrolidinium benzoate
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(6-Guanidinohexanoyloxy) benzoate
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1,1,3,3-Tetramethylguanidinium benzoate
CID 129823798
[(1,4-Dichloro-4,5-dihydroimidazol-2-yl)amino] benzoate
CID 91257729
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CID 129865520
Creatininium benzoate
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Einecs 282-324-4
CID 44147609

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazol-1-ium benzoate?
The IUPAC name of 4,5-dihydro-1H-imidazol-1-ium benzoate (CID 161377971) is 4,5-dihydro-1H-imidazol-1-ium benzoate.
What is the SMILES notation for 4,5-dihydro-1H-imidazol-1-ium benzoate?
The canonical SMILES for 4,5-dihydro-1H-imidazol-1-ium benzoate is C1=NCC[NH2+]1.O=C([O-])c1ccccc1.
What is the InChIKey of 4,5-dihydro-1H-imidazol-1-ium benzoate?
The InChIKey is VRIFBJRKBGQKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C3H6N2/c8-7(9)6-4-2-1-3-5-6;1-2-5-3-4-1/h1-5H,(H,8,9);3H,1-2H2,(H,4,5).
What are the key properties of 4,5-dihydro-1H-imidazol-1-ium benzoate?
4,5-dihydro-1H-imidazol-1-ium benzoate has a molecular weight of 192.22 g/mol, XLogP of -1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazol-1-ium benzoate is sourced from PubChem (CID 161377971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).