calcium;bis(2-methylpropane);N-phenylcarbamate

C15H23CaNO2-2 — CID 87412157

IUPACcalcium;bis(2-methylpropane);N-phenylcarbamate
SMILESC[C-](C)C.C[C-](C)C.O=C([O-])Nc1[c-]cccc1.[Ca+2]
InChIInChI=1S/C7H6NO2.2C4H9.Ca/c9-7(10)8-6-4-2-1-3-5-6;2*1-4(2)3;/h1-4,8H,(H,9,10);2*1-3H3;/q3*-1;+2/p-1
InChIKeyDYVPOVSXTMRCRC-UHFFFAOYSA-M
MW289.43 g/mol
LogP3.10
Rot. Bonds1

About calcium;bis(2-methylpropane);N-phenylcarbamate

calcium;bis(2-methylpropane);N-phenylcarbamate (PubChem CID 87412157) has the molecular formula C15H23CaNO2-2 and a molecular weight of 289.43 g/mol. Its IUPAC name is calcium;bis(2-methylpropane);N-phenylcarbamate.

Molecular Properties

Compound Namecalcium;bis(2-methylpropane);N-phenylcarbamate
PubChem CID87412157
Molecular FormulaC15H23CaNO2-2
Molecular Weight289.43 g/mol
Exact Mass289.14
IUPAC Namecalcium;bis(2-methylpropane);N-phenylcarbamate
SMILESC[C-](C)C.C[C-](C)C.O=C([O-])Nc1[c-]cccc1.[Ca+2]
InChIInChI=1S/C7H6NO2.2C4H9.Ca/c9-7(10)8-6-4-2-1-3-5-6;2*1-4(2)3;/h1-4,8H,(H,9,10);2*1-3H3;/q3*-1;+2/p-1
InChIKeyDYVPOVSXTMRCRC-UHFFFAOYSA-M
XLogP3.10
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;bis(2-methylpropane);N-phenylcarbamate?
The IUPAC name of calcium;bis(2-methylpropane);N-phenylcarbamate (CID 87412157) is calcium;bis(2-methylpropane);N-phenylcarbamate.
What is the SMILES notation for calcium;bis(2-methylpropane);N-phenylcarbamate?
The canonical SMILES for calcium;bis(2-methylpropane);N-phenylcarbamate is C[C-](C)C.C[C-](C)C.O=C([O-])Nc1[c-]cccc1.[Ca+2].
What is the InChIKey of calcium;bis(2-methylpropane);N-phenylcarbamate?
The InChIKey is DYVPOVSXTMRCRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6NO2.2C4H9.Ca/c9-7(10)8-6-4-2-1-3-5-6;2*1-4(2)3;/h1-4,8H,(H,9,10);2*1-3H3;/q3*-1;+2/p-1.
What are the key properties of calcium;bis(2-methylpropane);N-phenylcarbamate?
calcium;bis(2-methylpropane);N-phenylcarbamate has a molecular weight of 289.43 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(2-methylpropane);N-phenylcarbamate is sourced from PubChem (CID 87412157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).