1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea

C12H13N3O2 — CID 64993876

IUPAC1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
SMILESCC(=O)C(C)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H13N3O2/c1-8(9(2)16)14-12(17)15-11-5-3-4-10(6-11)7-13/h3-6,8H,1-2H3,(H2,14,15,17)
InChIKeyIVMSHFHKATZOOR-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.66
Rot. Bonds3

About 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea

1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea (PubChem CID 64993876) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
PubChem CID64993876
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
SMILESCC(=O)C(C)NC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H13N3O2/c1-8(9(2)16)14-12(17)15-11-5-3-4-10(6-11)7-13/h3-6,8H,1-2H3,(H2,14,15,17)
InChIKeyIVMSHFHKATZOOR-UHFFFAOYSA-N
XLogP1.66
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-[(3-cyanophenyl)carbamoylamino]-N-cyclopentylpropanamide
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1-butan-2-yl-3-(3-cyanophenyl)urea
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1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-pent-1-yn-3-ylurea
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(2S)-2-amino-N-(3-cyanophenyl)propanamide
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1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
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CID 115662974
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea?
The IUPAC name of 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea (CID 64993876) is 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea is CC(=O)C(C)NC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea?
The InChIKey is IVMSHFHKATZOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(9(2)16)14-12(17)15-11-5-3-4-10(6-11)7-13/h3-6,8H,1-2H3,(H2,14,15,17).
What are the key properties of 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea?
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea has a molecular weight of 231.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea is sourced from PubChem (CID 64993876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).