methyl 4-(4-cyanophenyl)cubane-1-carboxylate

C17H13NO2 — CID 177185351

IUPACmethyl 4-(4-cyanophenyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41c1ccc(C#N)cc1
InChIInChI=1S/C17H13NO2/c1-20-15(19)17-12-9-13(17)11-14(17)10(12)16(9,11)8-4-2-7(6-18)3-5-8/h2-5,9-14H,1H3
InChIKeyAGMNJBRDMIFFBV-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.72
Rot. Bonds2

About methyl 4-(4-cyanophenyl)cubane-1-carboxylate

methyl 4-(4-cyanophenyl)cubane-1-carboxylate (PubChem CID 177185351) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)cubane-1-carboxylate
PubChem CID177185351
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Namemethyl 4-(4-cyanophenyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41c1ccc(C#N)cc1
InChIInChI=1S/C17H13NO2/c1-20-15(19)17-12-9-13(17)11-14(17)10(12)16(9,11)8-4-2-7(6-18)3-5-8/h2-5,9-14H,1H3
InChIKeyAGMNJBRDMIFFBV-UHFFFAOYSA-N
XLogP1.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
N-(4-cyanophenoxy)-2-oxopropanamide
CID 175370442
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
N-(4-cyanophenoxy)acetamide
CID 174609340
4-methoxy(13C)benzonitrile
CID 175991125
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621
[1-(4-cyanophenyl)cyclopropyl] N-tert-butylcarbamate
CID 178179804
methyl N-[(4-cyanophenyl)methylideneamino]carbamate
CID 833047
trans-methyl (1S,2S)-2-(4-cyanophenyl)cyclopropane-1-carboxylate
CID 132565923
methyl (2R,3S)-3-(4-cyanophenyl)oxirane-2-carboxylate
CID 42544346
methyl (Z)-3-(4-cyanoanilino)but-2-enoate
CID 129354001

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)cubane-1-carboxylate?
The IUPAC name of methyl 4-(4-cyanophenyl)cubane-1-carboxylate (CID 177185351) is methyl 4-(4-cyanophenyl)cubane-1-carboxylate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)cubane-1-carboxylate?
The canonical SMILES for methyl 4-(4-cyanophenyl)cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41c1ccc(C#N)cc1.
What is the InChIKey of methyl 4-(4-cyanophenyl)cubane-1-carboxylate?
The InChIKey is AGMNJBRDMIFFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-20-15(19)17-12-9-13(17)11-14(17)10(12)16(9,11)8-4-2-7(6-18)3-5-8/h2-5,9-14H,1H3.
What are the key properties of methyl 4-(4-cyanophenyl)cubane-1-carboxylate?
methyl 4-(4-cyanophenyl)cubane-1-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)cubane-1-carboxylate is sourced from PubChem (CID 177185351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).