cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate

C9H10O3 — CID 143297342

IUPACcyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate
SMILESO=C(O)OCC1=CCC=CC=C1
InChIInChI=1S/C9H10O3/c10-9(11)12-7-8-5-3-1-2-4-6-8/h1-3,5-6H,4,7H2,(H,10,11)
InChIKeyFQQLJJVHSMASBX-UHFFFAOYSA-N
MW166.18 g/mol
LogP2.12
Rot. Bonds2

About cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate

cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate (PubChem CID 143297342) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate.

Molecular Properties

Compound Namecyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate
PubChem CID143297342
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Namecyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate
SMILESO=C(O)OCC1=CCC=CC=C1
InChIInChI=1S/C9H10O3/c10-9(11)12-7-8-5-3-1-2-4-6-8/h1-3,5-6H,4,7H2,(H,10,11)
InChIKeyFQQLJJVHSMASBX-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cyclohepta-1,4,6-trien-1-ylmethyl N-cyclohexylcarbamate
CID 143007968
1-O-(cyclohepta-1,4,6-trien-1-ylmethyl) 2-O-(2,2,4-trimethylpentan-3-yl) benzene-1,2-dicarboxylate
CID 163676476
cyclopenta-1,4-dien-1-ylmethyl N-methylcarbamate
CID 134109882
1H-azepine;cyclohepta-1,4,6-triene-1-carboxylic acid
CID 159281532
methyl 2-[2-aminoethyl(cyclohepta-1,4,6-trien-1-ylmethyl)amino]acetate
CID 142825359
ethyl 2-cyclohepta-1,4,6-trien-1-ylsulfonylacetate
CID 123545492
cyclohepta-1,6-dien-1-ylmethyl (2S)-2-aminopropanoate
CID 172578392
cyclooctatetraenylmethyl acetate
CID 12982598
N-cyclohepta-1,4,6-trien-1-ylacetamide
CID 142183927
cyclohepta-1,4,6-trien-1-ol;propane
CID 143919108
2-[[3-cyclohepta-1,4,6-trien-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-methylsulfanyl-5-oxohexanoic acid
CID 142977971
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 143746438

Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate?
The IUPAC name of cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate (CID 143297342) is cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate.
What is the SMILES notation for cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate?
The canonical SMILES for cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate is O=C(O)OCC1=CCC=CC=C1.
What is the InChIKey of cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate?
The InChIKey is FQQLJJVHSMASBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-9(11)12-7-8-5-3-1-2-4-6-8/h1-3,5-6H,4,7H2,(H,10,11).
What are the key properties of cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate?
cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate has a molecular weight of 166.18 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,4,6-trien-1-ylmethyl hydrogen carbonate is sourced from PubChem (CID 143297342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).