[[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea

C9H16ClN3O — CID 98513307

IUPAC[[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea
SMILESNC(=O)NNC[C@@H]1C[C@H]2CC[C@H]1[C@H]2Cl
InChIInChI=1S/C9H16ClN3O/c10-8-5-1-2-7(8)6(3-5)4-12-13-9(11)14/h5-8,12H,1-4H2,(H3,11,13,14)/t5-,6+,7-,8+/m1/s1
InChIKeyZLVOXPYJWNUPBK-CWKFCGSDSA-N
MW217.70 g/mol
LogP0.81
Rot. Bonds3

About [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea

[[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea (PubChem CID 98513307) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea.

Molecular Properties

Compound Name[[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea
PubChem CID98513307
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name[[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea
SMILESNC(=O)NNC[C@@H]1C[C@H]2CC[C@H]1[C@H]2Cl
InChIInChI=1S/C9H16ClN3O/c10-8-5-1-2-7(8)6(3-5)4-12-13-9(11)14/h5-8,12H,1-4H2,(H3,11,13,14)/t5-,6+,7-,8+/m1/s1
InChIKeyZLVOXPYJWNUPBK-CWKFCGSDSA-N
XLogP0.81
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]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 [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea?
The IUPAC name of [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea (CID 98513307) is [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea.
What is the SMILES notation for [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea?
The canonical SMILES for [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea is NC(=O)NNC[C@@H]1C[C@H]2CC[C@H]1[C@H]2Cl.
What is the InChIKey of [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea?
The InChIKey is ZLVOXPYJWNUPBK-CWKFCGSDSA-N. The full InChI is InChI=1S/C9H16ClN3O/c10-8-5-1-2-7(8)6(3-5)4-12-13-9(11)14/h5-8,12H,1-4H2,(H3,11,13,14)/t5-,6+,7-,8+/m1/s1.
What are the key properties of [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea?
[[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea has a molecular weight of 217.70 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,4R,7S)-7-chloro-2-bicyclo[2.2.1]heptanyl]methylamino]urea is sourced from PubChem (CID 98513307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).