[(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea

C12H14BrN3O — CID 98537453

IUPAC[(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
SMILESNC(=O)N/N=C1/[C@H]2[C@@H]3C[C@H]4[C@H]5[C@H](Br)[C@@H]([C@@H]1[C@@H]35)[C@H]42
InChIInChI=1S/C12H14BrN3O/c13-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)15-16-12(14)17/h2-10H,1H2,(H3,14,16,17)/b15-11-/t2-,3-,4+,5-,6-,7+,8-,9+,10+/m1/s1
InChIKeyWLDWXNQDVDIUJY-VTUDBUKNSA-N
MW296.17 g/mol
LogP1.16
Rot. Bonds1

About [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea

[(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea (PubChem CID 98537453) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea.

Molecular Properties

Compound Name[(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
PubChem CID98537453
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name[(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
SMILESNC(=O)N/N=C1/[C@H]2[C@@H]3C[C@H]4[C@H]5[C@H](Br)[C@@H]([C@@H]1[C@@H]35)[C@H]42
InChIInChI=1S/C12H14BrN3O/c13-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)15-16-12(14)17/h2-10H,1H2,(H3,14,16,17)/b15-11-/t2-,3-,4+,5-,6-,7+,8-,9+,10+/m1/s1
InChIKeyWLDWXNQDVDIUJY-VTUDBUKNSA-N
XLogP1.16
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea?
The IUPAC name of [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea (CID 98537453) is [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea.
What is the SMILES notation for [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea?
The canonical SMILES for [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea is NC(=O)N/N=C1/[C@H]2[C@@H]3C[C@H]4[C@H]5[C@H](Br)[C@@H]([C@@H]1[C@@H]35)[C@H]42.
What is the InChIKey of [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea?
The InChIKey is WLDWXNQDVDIUJY-VTUDBUKNSA-N. The full InChI is InChI=1S/C12H14BrN3O/c13-10-6-2-1-3-4(6)9-8(10)5(2)7(3)11(9)15-16-12(14)17/h2-10H,1H2,(H3,14,16,17)/b15-11-/t2-,3-,4+,5-,6-,7+,8-,9+,10+/m1/s1.
What are the key properties of [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea?
[(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea has a molecular weight of 296.17 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1R,2R,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea is sourced from PubChem (CID 98537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).