methyl 4-isocyanatocubane-1-carboxylate

C11H9NO3 — CID 165344239

IUPACmethyl 4-isocyanatocubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41N=C=O
InChIInChI=1S/C11H9NO3/c1-15-9(14)10-3-6-4(10)8-5(10)7(3)11(6,8)12-2-13/h3-8H,1H3
InChIKeyYHWCIBAWYCXHKB-UHFFFAOYSA-N
MW203.20 g/mol
LogP-0.01
Rot. Bonds2

About methyl 4-isocyanatocubane-1-carboxylate

methyl 4-isocyanatocubane-1-carboxylate (PubChem CID 165344239) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is methyl 4-isocyanatocubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-isocyanatocubane-1-carboxylate
PubChem CID165344239
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Namemethyl 4-isocyanatocubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41N=C=O
InChIInChI=1S/C11H9NO3/c1-15-9(14)10-3-6-4(10)8-5(10)7(3)11(6,8)12-2-13/h3-8H,1H3
InChIKeyYHWCIBAWYCXHKB-UHFFFAOYSA-N
XLogP-0.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

Methyl 8-aminocubane-1-carboxylate hydrochloride
CID 134128338
1-Amino-cubane-4-carboxylic acid methyl ester
CID 122551191
Ethyl 8-aminocubane-1-carboxylate
CID 165886385
(4-Methoxycarbonylcuban-1-yl)azanium chloride
CID 166451916

Frequently Asked Questions

What is the IUPAC name of methyl 4-isocyanatocubane-1-carboxylate?
The IUPAC name of methyl 4-isocyanatocubane-1-carboxylate (CID 165344239) is methyl 4-isocyanatocubane-1-carboxylate.
What is the SMILES notation for methyl 4-isocyanatocubane-1-carboxylate?
The canonical SMILES for methyl 4-isocyanatocubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41N=C=O.
What is the InChIKey of methyl 4-isocyanatocubane-1-carboxylate?
The InChIKey is YHWCIBAWYCXHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c1-15-9(14)10-3-6-4(10)8-5(10)7(3)11(6,8)12-2-13/h3-8H,1H3.
What are the key properties of methyl 4-isocyanatocubane-1-carboxylate?
methyl 4-isocyanatocubane-1-carboxylate has a molecular weight of 203.20 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-isocyanatocubane-1-carboxylate is sourced from PubChem (CID 165344239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).