[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate

C12H12N2O3 — CID 137392132

IUPAC[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
SMILESO=C(O)OCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C12H12N2O3/c15-12(16)17-8-11-3-1-10(2-4-11)7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
InChIKeyUNKOQWADNJDILA-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.13
Rot. Bonds4

About [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate

[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate (PubChem CID 137392132) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
PubChem CID137392132
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
SMILESO=C(O)OCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C12H12N2O3/c15-12(16)17-8-11-3-1-10(2-4-11)7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
InChIKeyUNKOQWADNJDILA-UHFFFAOYSA-N
XLogP2.13
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
benzyl 3-imidazol-1-ylpropanoate
CID 4800438
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
ethyl 3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-ynoate
CID 122647656
1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid
CID 166452538
4-(imidazol-1-ylmethyl)-N-propan-2-ylbenzamide
CID 43918416
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
1-[(4-methylphenyl)methyl]imidazole;molecular hydrogen
CID 167543192
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576

Frequently Asked Questions

What is the IUPAC name of [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate?
The IUPAC name of [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate (CID 137392132) is [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate.
What is the SMILES notation for [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate?
The canonical SMILES for [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate is O=C(O)OCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate?
The InChIKey is UNKOQWADNJDILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-12(16)17-8-11-3-1-10(2-4-11)7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16).
What are the key properties of [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate?
[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate has a molecular weight of 232.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 137392132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).