1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea

C13H22N2O — CID 95560433

IUPAC1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea
SMILESCN(C)C(=O)N[C@@H]1CC[C@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)/t8-,9+,10-,11+,12-/m0/s1
InChIKeyQOBMKVRRANLSMZ-MJDLHHQISA-N
MW222.33 g/mol
LogP2.08
Rot. Bonds1

About 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea

1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea (PubChem CID 95560433) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea
PubChem CID95560433
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea
SMILESCN(C)C(=O)N[C@@H]1CC[C@H]2[C@H]3CC[C@H](C3)[C@@H]21
InChIInChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)/t8-,9+,10-,11+,12-/m0/s1
InChIKeyQOBMKVRRANLSMZ-MJDLHHQISA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea?
The IUPAC name of 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea (CID 95560433) is 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea is CN(C)C(=O)N[C@@H]1CC[C@H]2[C@H]3CC[C@H](C3)[C@@H]21.
What is the InChIKey of 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea?
The InChIKey is QOBMKVRRANLSMZ-MJDLHHQISA-N. The full InChI is InChI=1S/C13H22N2O/c1-15(2)13(16)14-11-6-5-10-8-3-4-9(7-8)12(10)11/h8-12H,3-7H2,1-2H3,(H,14,16)/t8-,9+,10-,11+,12-/m0/s1.
What are the key properties of 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea?
1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea has a molecular weight of 222.33 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1R,2S,3R,6S,7S)-3-tricyclo[5.2.1.02,6]decanyl]urea is sourced from PubChem (CID 95560433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).