benzoic acid;1-propylimidazole

C13H16N2O2 — CID 173073057

IUPACbenzoic acid;1-propylimidazole
SMILESCCCn1ccnc1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H10N2/c8-7(9)6-4-2-1-3-5-6;1-2-4-8-5-3-7-6-8/h1-5H,(H,8,9);3,5-6H,2,4H2,1H3
InChIKeyVLYMCOOHCSESCM-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.68
Rot. Bonds3

About benzoic acid;1-propylimidazole

benzoic acid;1-propylimidazole (PubChem CID 173073057) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is benzoic acid;1-propylimidazole.

Molecular Properties

Compound Namebenzoic acid;1-propylimidazole
PubChem CID173073057
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namebenzoic acid;1-propylimidazole
SMILESCCCn1ccnc1.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H10N2/c8-7(9)6-4-2-1-3-5-6;1-2-4-8-5-3-7-6-8/h1-5H,(H,8,9);3,5-6H,2,4H2,1H3
InChIKeyVLYMCOOHCSESCM-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phosphoric acid;1-propylimidazole
CID 159096406
bis(1-propylimidazole);sulfuric acid
CID 86038795
CID 88515059
CID 88515059
carbonic acid;1-dodecylimidazole
CID 175596781
fluoroboronic acid;octakis(1-propylimidazole)
CID 173216123
1-propylimidazole;quinoline
CID 174946070
N-(2-imidazol-1-ylethyl)-3-oxo-3-phenylpropanamide
CID 110473171
acetic acid;1-decylimidazole
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4-[3-(2-imidazol-1-ylethyl)-4-oxophthalazin-1-yl]benzoic acid
CID 10473677
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893
3-amino-4-[ethyl(3-imidazol-1-ylpropyl)amino]benzoic acid
CID 63118963
4-(1-imidazol-1-ylpropan-2-ylamino)benzoic acid
CID 62230868

Frequently Asked Questions

What is the IUPAC name of benzoic acid;1-propylimidazole?
The IUPAC name of benzoic acid;1-propylimidazole (CID 173073057) is benzoic acid;1-propylimidazole.
What is the SMILES notation for benzoic acid;1-propylimidazole?
The canonical SMILES for benzoic acid;1-propylimidazole is CCCn1ccnc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;1-propylimidazole?
The InChIKey is VLYMCOOHCSESCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H10N2/c8-7(9)6-4-2-1-3-5-6;1-2-4-8-5-3-7-6-8/h1-5H,(H,8,9);3,5-6H,2,4H2,1H3.
What are the key properties of benzoic acid;1-propylimidazole?
benzoic acid;1-propylimidazole has a molecular weight of 232.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;1-propylimidazole is sourced from PubChem (CID 173073057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).