1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea

C15H11N3O3 — CID 16662014

IUPAC1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(O)c(=O)cc2)cc1
InChIInChI=1S/C15H11N3O3/c16-9-10-1-3-11(4-2-10)17-15(21)18-12-5-7-13(19)14(20)8-6-12/h1-8H,(H,19,20)(H2,17,18,21)
InChIKeyYKSXWIUUBQLIIP-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.27
Rot. Bonds2

About 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea

1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea (PubChem CID 16662014) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea
PubChem CID16662014
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(O)c(=O)cc2)cc1
InChIInChI=1S/C15H11N3O3/c16-9-10-1-3-11(4-2-10)17-15(21)18-12-5-7-13(19)14(20)8-6-12/h1-8H,(H,19,20)(H2,17,18,21)
InChIKeyYKSXWIUUBQLIIP-UHFFFAOYSA-N
XLogP2.27
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)-3-(4-methoxyphenyl)urea
CID 16659630
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CID 108956949
1-(4-amino-5-chloro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea
CID 14548767
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
trans-(1R,2R)-1-N,2-N-bis(4-cyanophenyl)cyclopropane-1,2-dicarboxamide
CID 124628395
1-(4-cyanophenyl)-3-(2-ethylphenyl)urea
CID 108991489
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1-(4-cyanophenyl)-3-pyridin-2-ylurea
CID 108894633

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea?
The IUPAC name of 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea (CID 16662014) is 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea is N#Cc1ccc(NC(=O)Nc2ccc(O)c(=O)cc2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea?
The InChIKey is YKSXWIUUBQLIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-9-10-1-3-11(4-2-10)17-15(21)18-12-5-7-13(19)14(20)8-6-12/h1-8H,(H,19,20)(H2,17,18,21).
What are the key properties of 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea?
1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea has a molecular weight of 281.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl)urea is sourced from PubChem (CID 16662014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).