carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole

C10H14N2O3 — CID 161380834

IUPACcarbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCC1(C)Cc2cn[nH]c2CCO1.O=C=O
InChIInChI=1S/C9H14N2O.CO2/c1-9(2)5-7-6-10-11-8(7)3-4-12-9;2-1-3/h6H,3-5H2,1-2H3,(H,10,11);
InChIKeyVRRVJWOWPSIHPC-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.72
Rot. Bonds

About carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole

carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole (PubChem CID 161380834) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole.

Molecular Properties

Compound Namecarbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole
PubChem CID161380834
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namecarbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole
SMILESCC1(C)Cc2cn[nH]c2CCO1.O=C=O
InChIInChI=1S/C9H14N2O.CO2/c1-9(2)5-7-6-10-11-8(7)3-4-12-9;2-1-3/h6H,3-5H2,1-2H3,(H,10,11);
InChIKeyVRRVJWOWPSIHPC-UHFFFAOYSA-N
XLogP0.72
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethyl-4-(2-propan-2-yl-1,3-dioxepan-5-yl)-1H-pyrazole
CID 54445802
4-(oxolan-3-yl)-5-propyl-1H-pyrazole
CID 57139432
4-ethyl-5-(2-methoxyethyl)-1H-pyrazole
CID 68223161
4-Methyl-3-(tetrahydro-3-furanyl)-1H-pyrazole
CID 90029563
5,5-Dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole
CID 124178652
1-(5-ethyl-1H-pyrazol-4-yl)propan-2-yl formate
CID 138683202
4,5,7,8-tetrahydro-1H-oxepino[4,5-d]pyrazole
CID 142458424
7-methyl-4,5,7,8-tetrahydro-1H-oxepino[4,5-d]pyrazole
CID 149307724
(7R)-7-methyl-4,5,7,8-tetrahydro-1H-oxepino[4,5-d]pyrazole
CID 149307725
4-ethyl-5-(2-ethyloxolan-3-yl)-1H-pyrazole
CID 169845045
5-(2,2-dimethoxyethyl)-4-ethyl-1H-pyrazole
CID 174272288
1-(5-methyl-1H-pyrazol-4-yl)propan-2-yl formate
CID 174323373

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The IUPAC name of carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole (CID 161380834) is carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole.
What is the SMILES notation for carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The canonical SMILES for carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole is CC1(C)Cc2cn[nH]c2CCO1.O=C=O.
What is the InChIKey of carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole?
The InChIKey is VRRVJWOWPSIHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.CO2/c1-9(2)5-7-6-10-11-8(7)3-4-12-9;2-1-3/h6H,3-5H2,1-2H3,(H,10,11);.
What are the key properties of carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole?
carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole has a molecular weight of 210.23 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5,5-dimethyl-1,4,7,8-tetrahydrooxepino[4,5-d]pyrazole is sourced from PubChem (CID 161380834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).