1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

C9H15IN2O2 — CID 130256868

IUPAC1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESCNC(=O)N(CI)C1CC2CCC1O2
InChIInChI=1S/C9H15IN2O2/c1-11-9(13)12(5-10)7-4-6-2-3-8(7)14-6/h6-8H,2-5H2,1H3,(H,11,13)
InChIKeyLBOQNIITPLNTLK-UHFFFAOYSA-N
MW310.14 g/mol
LogP1.34
Rot. Bonds2

About 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (PubChem CID 130256868) has the molecular formula C9H15IN2O2 and a molecular weight of 310.14 g/mol. Its IUPAC name is 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.

Molecular Properties

Compound Name1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
PubChem CID130256868
Molecular FormulaC9H15IN2O2
Molecular Weight310.14 g/mol
Exact Mass310.02
IUPAC Name1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESCNC(=O)N(CI)C1CC2CCC1O2
InChIInChI=1S/C9H15IN2O2/c1-11-9(13)12(5-10)7-4-6-2-3-8(7)14-6/h6-8H,2-5H2,1H3,(H,11,13)
InChIKeyLBOQNIITPLNTLK-UHFFFAOYSA-N
XLogP1.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(7-Oxabicyclo[2.2.1]heptan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115694648
CID 59368102
CID 59368102
1,3-Dimethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 59563981
7-Oxabicyclo[2.2.1]heptan-2-ylurea
CID 69640870
1-Cyclohexyl-3-[1-(tetrahydrofuran-2-yl)ethyl]urea
CID 17381610
1-cyclohexyl-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 27450560
1-cyclohexyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 27450562
1-cyclohexyl-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 27450566
1-cyclohexyl-3-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 27450570
1-Cyclohexyl-1-methyl-3-[1-(oxolan-2-yl)ethyl]urea
CID 60482239
1-[3-(Cyclopropylmethoxy)propyl]-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 71970570
1-Cycloheptyl-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
CID 71970571

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The IUPAC name of 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (CID 130256868) is 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.
What is the SMILES notation for 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The canonical SMILES for 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is CNC(=O)N(CI)C1CC2CCC1O2.
What is the InChIKey of 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The InChIKey is LBOQNIITPLNTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2O2/c1-11-9(13)12(5-10)7-4-6-2-3-8(7)14-6/h6-8H,2-5H2,1H3,(H,11,13).
What are the key properties of 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea has a molecular weight of 310.14 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is sourced from PubChem (CID 130256868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).