[(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea

C12H21N3O — CID 98523899

IUPAC[(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@H](/C=N/NC(N)=O)C2
InChIInChI=1S/C12H21N3O/c1-11(2)8-4-5-12(11,3)9(6-8)7-14-15-10(13)16/h7-9H,4-6H2,1-3H3,(H3,13,15,16)/b14-7+/t8-,9+,12-/m1/s1
InChIKeyYLVNMDLQYFEFCH-WRXSIDQWSA-N
MW223.32 g/mol
LogP2.10
Rot. Bonds2

About [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea

[(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea (PubChem CID 98523899) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea
PubChem CID98523899
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name[(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@H](/C=N/NC(N)=O)C2
InChIInChI=1S/C12H21N3O/c1-11(2)8-4-5-12(11,3)9(6-8)7-14-15-10(13)16/h7-9H,4-6H2,1-3H3,(H3,13,15,16)/b14-7+/t8-,9+,12-/m1/s1
InChIKeyYLVNMDLQYFEFCH-WRXSIDQWSA-N
XLogP2.10
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea?
The IUPAC name of [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea (CID 98523899) is [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea?
The canonical SMILES for [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea is CC1(C)[C@@H]2CC[C@]1(C)[C@H](/C=N/NC(N)=O)C2.
What is the InChIKey of [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea?
The InChIKey is YLVNMDLQYFEFCH-WRXSIDQWSA-N. The full InChI is InChI=1S/C12H21N3O/c1-11(2)8-4-5-12(11,3)9(6-8)7-14-15-10(13)16/h7-9H,4-6H2,1-3H3,(H3,13,15,16)/b14-7+/t8-,9+,12-/m1/s1.
What are the key properties of [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea?
[(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea has a molecular weight of 223.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methylideneamino]urea is sourced from PubChem (CID 98523899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).