butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine

C16H17N5O4 — CID 139050444

IUPACbutanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCC(=O)O.c1cc(Cn2ccnc2-c2ncc[nH]2)ccn1
InChIInChI=1S/C12H11N5.C4H6O4/c1-3-13-4-2-10(1)9-17-8-7-16-12(17)11-14-5-6-15-11;5-3(6)1-2-4(7)8/h1-8H,9H2,(H,14,15);1-2H2,(H,5,6)(H,7,8)
InChIKeyZDAZNFJUNCTILM-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.65
Rot. Bonds6

About butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine

butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine (PubChem CID 139050444) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Namebutanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
PubChem CID139050444
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Namebutanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
SMILESO=C(O)CCC(=O)O.c1cc(Cn2ccnc2-c2ncc[nH]2)ccn1
InChIInChI=1S/C12H11N5.C4H6O4/c1-3-13-4-2-10(1)9-17-8-7-16-12(17)11-14-5-6-15-11;5-3(6)1-2-4(7)8/h1-8H,9H2,(H,14,15);1-2H2,(H,5,6)(H,7,8)
InChIKeyZDAZNFJUNCTILM-UHFFFAOYSA-N
XLogP1.65
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 45824140
N-[2-(1H,1'H-2,2'-biimidazol-1-yl)ethyl]-4-methylpyridin-2-amine
CID 70776181
4-(1-methylimidazol-2-yl)-2-(5-phenyl-1H-imidazol-2-yl)pyridine;2,2,2-trifluoroacetic acid
CID 129316106
4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
CID 139050429
hexanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine
CID 139050430
1-(3-pyridinylmethyl)-1H,1'H-2,2'-biimidazole
CID 139050431
CG-P1-A1-HBD1 N-(2-pyridylmethyl)-2,2-biimidazole, HOOC-(CH2)2-COOH
CID 139050433
8-hydroxy-8-oxooctanoate;2-[[2-(1H-imidazol-2-yl)-1H-imidazol-3-ium-3-yl]methyl]pyridine
CID 139050436
CG-P2-A2-HBD2 [N-(3-pyridylmethyl)-2,2-biimidazole]2, HOOC-(CH2)4-COOH
CID 139050440
TW-2B-19 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)2-COOH
CID 139176947
TW-2B-20 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)4-COOH
CID 139176948
TW-2B-21 1,1'-di[(4-pyridyl)methyl]-2,2'-biimidazole, HOOC-(CH2)6-COOH
CID 139176949

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The IUPAC name of butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine (CID 139050444) is butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine.
What is the SMILES notation for butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The canonical SMILES for butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine is O=C(O)CCC(=O)O.c1cc(Cn2ccnc2-c2ncc[nH]2)ccn1.
What is the InChIKey of butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
The InChIKey is ZDAZNFJUNCTILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5.C4H6O4/c1-3-13-4-2-10(1)9-17-8-7-16-12(17)11-14-5-6-15-11;5-3(6)1-2-4(7)8/h1-8H,9H2,(H,14,15);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine?
butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine has a molecular weight of 343.34 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[[2-(1H-imidazol-2-yl)imidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 139050444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).