1-(2-buta-1,3-diynylphenyl)-3-methylurea

C12H10N2O — CID 121011481

IUPAC1-(2-buta-1,3-diynylphenyl)-3-methylurea
SMILESC#CC#Cc1ccccc1NC(=O)NC
InChIInChI=1S/C12H10N2O/c1-3-4-7-10-8-5-6-9-11(10)14-12(15)13-2/h1,5-6,8-9H,2H3,(H2,13,14,15)
InChIKeyMDEPUCFFVYZTOY-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.42
Rot. Bonds1

About 1-(2-buta-1,3-diynylphenyl)-3-methylurea

1-(2-buta-1,3-diynylphenyl)-3-methylurea (PubChem CID 121011481) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(2-buta-1,3-diynylphenyl)-3-methylurea.

Molecular Properties

Compound Name1-(2-buta-1,3-diynylphenyl)-3-methylurea
PubChem CID121011481
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name1-(2-buta-1,3-diynylphenyl)-3-methylurea
SMILESC#CC#Cc1ccccc1NC(=O)NC
InChIInChI=1S/C12H10N2O/c1-3-4-7-10-8-5-6-9-11(10)14-12(15)13-2/h1,5-6,8-9H,2H3,(H2,13,14,15)
InChIKeyMDEPUCFFVYZTOY-UHFFFAOYSA-N
XLogP1.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-buta-1,3-diynyl-4-tert-butylphenyl)urea
CID 162406403
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CID 2247470
N-[2-(3-hydroxyprop-1-ynyl)phenyl]propanamide
CID 60800142
[2-[2-(2-chlorophenyl)ethynyl]phenyl]urea
CID 102421209
1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
[2-(3-hydroxyprop-1-ynyl)phenyl]urea
CID 60803594
1-[2-(methoxymethyl)phenyl]-3-methylurea
CID 115582115
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60800316
1-(2-cyanophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991418
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate
CID 89127101
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-octa-1,3,5,7-tetraynylanilino)-3-oxopropyl] benzoate
CID 58650628
[2-(2-trimethylsilylethynyl)phenyl]urea
CID 11299239

Frequently Asked Questions

What is the IUPAC name of 1-(2-buta-1,3-diynylphenyl)-3-methylurea?
The IUPAC name of 1-(2-buta-1,3-diynylphenyl)-3-methylurea (CID 121011481) is 1-(2-buta-1,3-diynylphenyl)-3-methylurea.
What is the SMILES notation for 1-(2-buta-1,3-diynylphenyl)-3-methylurea?
The canonical SMILES for 1-(2-buta-1,3-diynylphenyl)-3-methylurea is C#CC#Cc1ccccc1NC(=O)NC.
What is the InChIKey of 1-(2-buta-1,3-diynylphenyl)-3-methylurea?
The InChIKey is MDEPUCFFVYZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-3-4-7-10-8-5-6-9-11(10)14-12(15)13-2/h1,5-6,8-9H,2H3,(H2,13,14,15).
What are the key properties of 1-(2-buta-1,3-diynylphenyl)-3-methylurea?
1-(2-buta-1,3-diynylphenyl)-3-methylurea has a molecular weight of 198.22 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-buta-1,3-diynylphenyl)-3-methylurea is sourced from PubChem (CID 121011481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).