3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea

C10H16ClN3O2 — CID 98050008

IUPAC3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
SMILESO=NN(CCCl)C(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C10H16ClN3O2/c11-3-4-14(13-16)10(15)12-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,12,15)/t7-,8-,9+/m1/s1
InChIKeyVGFFLHYAQABHTR-HLTSFMKQSA-N
MW245.71 g/mol
LogP2.11
Rot. Bonds4

About 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea

3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea (PubChem CID 98050008) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea.

Molecular Properties

Compound Name3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
PubChem CID98050008
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
SMILESO=NN(CCCl)C(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C10H16ClN3O2/c11-3-4-14(13-16)10(15)12-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,12,15)/t7-,8-,9+/m1/s1
InChIKeyVGFFLHYAQABHTR-HLTSFMKQSA-N
XLogP2.11
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloroacetamide
CID 14619230
3-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-1-methylurea
CID 115642104
1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide
CID 171722556
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]urea
CID 98511353
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexanecarboxamide
CID 124786150
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 98230994
N-(2-bicyclo[2.2.1]heptanyl)pyrrolidine-1-carboxamide
CID 115641993
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanamide
CID 98231847
N-(2-bicyclo[2.2.1]heptanyl)-3-(diethylamino)propanamide
CID 3064442
3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea
CID 24847587
1-acetamido-3-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 21174598
N-(2-bicyclo[2.2.1]heptanyl)-2-bromo-2-methylpropanamide
CID 114328764

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea?
The IUPAC name of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea (CID 98050008) is 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea.
What is the SMILES notation for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea?
The canonical SMILES for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea is O=NN(CCCl)C(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea?
The InChIKey is VGFFLHYAQABHTR-HLTSFMKQSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c11-3-4-14(13-16)10(15)12-9-6-7-1-2-8(9)5-7/h7-9H,1-6H2,(H,12,15)/t7-,8-,9+/m1/s1.
What are the key properties of 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea?
3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea has a molecular weight of 245.71 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea is sourced from PubChem (CID 98050008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).