2,2-diphenoxycyclopropane-1-carbonitrile

C16H13NO2 — CID 71364834

IUPAC2,2-diphenoxycyclopropane-1-carbonitrile
SMILESN#CC1CC1(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H13NO2/c17-12-13-11-16(13,18-14-7-3-1-4-8-14)19-15-9-5-2-6-10-15/h1-10,13H,11H2
InChIKeyMPPZJGXGHUZRSK-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.38
Rot. Bonds4

About 2,2-diphenoxycyclopropane-1-carbonitrile

2,2-diphenoxycyclopropane-1-carbonitrile (PubChem CID 71364834) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2,2-diphenoxycyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2,2-diphenoxycyclopropane-1-carbonitrile
PubChem CID71364834
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name2,2-diphenoxycyclopropane-1-carbonitrile
SMILESN#CC1CC1(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C16H13NO2/c17-12-13-11-16(13,18-14-7-3-1-4-8-14)19-15-9-5-2-6-10-15/h1-10,13H,11H2
InChIKeyMPPZJGXGHUZRSK-UHFFFAOYSA-N
XLogP3.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenoxycyclopropane-1-carbonitrile?
The IUPAC name of 2,2-diphenoxycyclopropane-1-carbonitrile (CID 71364834) is 2,2-diphenoxycyclopropane-1-carbonitrile.
What is the SMILES notation for 2,2-diphenoxycyclopropane-1-carbonitrile?
The canonical SMILES for 2,2-diphenoxycyclopropane-1-carbonitrile is N#CC1CC1(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2,2-diphenoxycyclopropane-1-carbonitrile?
The InChIKey is MPPZJGXGHUZRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c17-12-13-11-16(13,18-14-7-3-1-4-8-14)19-15-9-5-2-6-10-15/h1-10,13H,11H2.
What are the key properties of 2,2-diphenoxycyclopropane-1-carbonitrile?
2,2-diphenoxycyclopropane-1-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenoxycyclopropane-1-carbonitrile is sourced from PubChem (CID 71364834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).