lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate

C15H14LrO3 — CID 143605940

IUPAClawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate
SMILESCC1=CC=CC(OC(=O)Oc2ccccc2)=CC1.[Lr]
InChIInChI=1S/C15H14O3.Lr/c1-12-6-5-9-14(11-10-12)18-15(16)17-13-7-3-2-4-8-13;/h2-9,11H,10H2,1H3;
InChIKeyVSXPJNKHKSEXJP-UHFFFAOYSA-N
MW504.27 g/mol
LogP3.99
Rot. Bonds2

About lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate

lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate (PubChem CID 143605940) has the molecular formula C15H14LrO3 and a molecular weight of 504.27 g/mol. Its IUPAC name is lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate.

Molecular Properties

Compound Namelawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate
PubChem CID143605940
Molecular FormulaC15H14LrO3
Molecular Weight504.27 g/mol
Exact Mass504.20
IUPAC Namelawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate
SMILESCC1=CC=CC(OC(=O)Oc2ccccc2)=CC1.[Lr]
InChIInChI=1S/C15H14O3.Lr/c1-12-6-5-9-14(11-10-12)18-15(16)17-13-7-3-2-4-8-13;/h2-9,11H,10H2,1H3;
InChIKeyVSXPJNKHKSEXJP-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.27
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl carbonate;ethane;molecular iodine
CID 159087497
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
diphenyl carbonate;phenyl acetate
CID 90936233
ethane;methyl phenyl carbonate
CID 91113838
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethoxyethane
CID 67230205
buta-1,3-diene;diphenyl carbonate
CID 87173366
phenyl N-[1-(cyclopropylamino)-1-oxopropan-2-yl]carbamate
CID 113408177
methyl (4-phenoxyphenyl) carbonate
CID 19704468
(4-tert-butyl-2,6-dimethylphenyl) phenyl carbonate;ethane
CID 91381776
(4-fluorophenyl) phenyl carbonate
CID 555788
benzene;phenyl N-cyclopropylcarbamate
CID 171499901

Frequently Asked Questions

What is the IUPAC name of lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate?
The IUPAC name of lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate (CID 143605940) is lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate.
What is the SMILES notation for lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate?
The canonical SMILES for lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate is CC1=CC=CC(OC(=O)Oc2ccccc2)=CC1.[Lr].
What is the InChIKey of lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate?
The InChIKey is VSXPJNKHKSEXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3.Lr/c1-12-6-5-9-14(11-10-12)18-15(16)17-13-7-3-2-4-8-13;/h2-9,11H,10H2,1H3;.
What are the key properties of lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate?
lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate has a molecular weight of 504.27 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lawrencium;(4-methylcyclohepta-1,4,6-trien-1-yl) phenyl carbonate is sourced from PubChem (CID 143605940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).