4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile

C17H14N4O — CID 57389155

IUPAC4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc3c(n2)CC2(CC2)CC3=O)cc1
InChIInChI=1S/C17H14N4O/c18-9-11-1-3-12(4-2-11)20-16-19-10-13-14(21-16)7-17(5-6-17)8-15(13)22/h1-4,10H,5-8H2,(H,19,20,21)
InChIKeyWKAKPDVTMIKODP-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.00
Rot. Bonds2

About 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile

4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile (PubChem CID 57389155) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile
PubChem CID57389155
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncc3c(n2)CC2(CC2)CC3=O)cc1
InChIInChI=1S/C17H14N4O/c18-9-11-1-3-12(4-2-11)20-16-19-10-13-14(21-16)7-17(5-6-17)8-15(13)22/h1-4,10H,5-8H2,(H,19,20,21)
InChIKeyWKAKPDVTMIKODP-UHFFFAOYSA-N
XLogP3.00
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile (CID 57389155) is 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2ncc3c(n2)CC2(CC2)CC3=O)cc1.
What is the InChIKey of 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile?
The InChIKey is WKAKPDVTMIKODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c18-9-11-1-3-12(4-2-11)20-16-19-10-13-14(21-16)7-17(5-6-17)8-15(13)22/h1-4,10H,5-8H2,(H,19,20,21).
What are the key properties of 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile?
4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile has a molecular weight of 290.33 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxospiro[6,8-dihydroquinazoline-7,1'-cyclopropane]-2-yl)amino]benzonitrile is sourced from PubChem (CID 57389155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).