7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate

C10H12NO4- — CID 18314380

IUPAC7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate
SMILESCOC1(OC)c2cccc1c2.NC(=O)[O-]
InChIInChI=1S/C9H10O2.CH3NO2/c1-10-9(11-2)7-4-3-5-8(9)6-7;2-1(3)4/h3-6H,1-2H3;2H2,(H,3,4)/p-1
InChIKeyXJMWSLHAMMVKLZ-UHFFFAOYSA-M
MW210.21 g/mol
LogP-0.22
Rot. Bonds2

About 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate

7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate (PubChem CID 18314380) has the molecular formula C10H12NO4- and a molecular weight of 210.21 g/mol. Its IUPAC name is 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate.

Molecular Properties

Compound Name7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate
PubChem CID18314380
Molecular FormulaC10H12NO4-
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate
SMILESCOC1(OC)c2cccc1c2.NC(=O)[O-]
InChIInChI=1S/C9H10O2.CH3NO2/c1-10-9(11-2)7-4-3-5-8(9)6-7;2-1(3)4/h3-6H,1-2H3;2H2,(H,3,4)/p-1
InChIKeyXJMWSLHAMMVKLZ-UHFFFAOYSA-M
XLogP-0.22
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate?
The IUPAC name of 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate (CID 18314380) is 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate.
What is the SMILES notation for 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate?
The canonical SMILES for 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate is COC1(OC)c2cccc1c2.NC(=O)[O-].
What is the InChIKey of 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate?
The InChIKey is XJMWSLHAMMVKLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O2.CH3NO2/c1-10-9(11-2)7-4-3-5-8(9)6-7;2-1(3)4/h3-6H,1-2H3;2H2,(H,3,4)/p-1.
What are the key properties of 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate?
7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate has a molecular weight of 210.21 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxybicyclo[3.1.1]hepta-1(6),2,4-triene carbamate is sourced from PubChem (CID 18314380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).