[(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea

C13H21N3O — CID 172965576

IUPAC[(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)C1=C[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C13H21N3O/c1-8(15-16-11(14)17)9-7-13(4)6-5-10(9)12(13,2)3/h7,10H,5-6H2,1-4H3,(H3,14,16,17)/b15-8-/t10-,13+/m0/s1
InChIKeyMUWXGLGFBULXSQ-FLANYWFWSA-N
MW235.33 g/mol
LogP2.41
Rot. Bonds2

About [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea

[(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea (PubChem CID 172965576) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea
PubChem CID172965576
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name[(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)C1=C[C@@]2(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C13H21N3O/c1-8(15-16-11(14)17)9-7-13(4)6-5-10(9)12(13,2)3/h7,10H,5-6H2,1-4H3,(H3,14,16,17)/b15-8-/t10-,13+/m0/s1
InChIKeyMUWXGLGFBULXSQ-FLANYWFWSA-N
XLogP2.41
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.41
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 [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea?
The IUPAC name of [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea (CID 172965576) is [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea?
The canonical SMILES for [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea is C/C(=N/NC(N)=O)C1=C[C@@]2(C)CC[C@@H]1C2(C)C.
What is the InChIKey of [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea?
The InChIKey is MUWXGLGFBULXSQ-FLANYWFWSA-N. The full InChI is InChI=1S/C13H21N3O/c1-8(15-16-11(14)17)9-7-13(4)6-5-10(9)12(13,2)3/h7,10H,5-6H2,1-4H3,(H3,14,16,17)/b15-8-/t10-,13+/m0/s1.
What are the key properties of [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea?
[(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea has a molecular weight of 235.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(1R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl]ethylideneamino]urea is sourced from PubChem (CID 172965576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).