benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine

C19H17N5O2 — CID 139050438

IUPACbenzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
SMILESO=C(O)c1ccccc1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1
InChIInChI=1S/C12H11N5.C7H6O2/c1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;8-7(9)6-4-2-1-3-5-6/h1-8H,9H2,(H,14,15);1-5H,(H,8,9)
InChIKeyKNKRDTCXAMUTEQ-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.10
Rot. Bonds4

About benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine

benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine (PubChem CID 139050438) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namebenzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
PubChem CID139050438
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Namebenzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
SMILESO=C(O)c1ccccc1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1
InChIInChI=1S/C12H11N5.C7H6O2/c1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;8-7(9)6-4-2-1-3-5-6/h1-8H,9H2,(H,14,15);1-5H,(H,8,9)
InChIKeyKNKRDTCXAMUTEQ-UHFFFAOYSA-N
XLogP3.10
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The IUPAC name of benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine (CID 139050438) is benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The canonical SMILES for benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine is O=C(O)c1ccccc1.c1cncc(Cn2ccnc2-c2ncc[nH]2)c1.
What is the InChIKey of benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The InChIKey is KNKRDTCXAMUTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5.C7H6O2/c1-2-10(8-13-3-1)9-17-7-6-16-12(17)11-14-4-5-15-11;8-7(9)6-4-2-1-3-5-6/h1-8H,9H2,(H,14,15);1-5H,(H,8,9).
What are the key properties of benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine has a molecular weight of 347.38 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;3-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139050438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).