[3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate

C15H16ClNO3 — CID 171541163

IUPAC[3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate
SMILESCc1ccccc1N(C)C(=O)C12CC(OC(=O)Cl)(C1)C2
InChIInChI=1S/C15H16ClNO3/c1-10-5-3-4-6-11(10)17(2)12(18)14-7-15(8-14,9-14)20-13(16)19/h3-6H,7-9H2,1-2H3
InChIKeyFRRMJKXYXSVCIH-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.26
Rot. Bonds3

About [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate

[3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate (PubChem CID 171541163) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate.

Molecular Properties

Compound Name[3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate
PubChem CID171541163
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name[3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate
SMILESCc1ccccc1N(C)C(=O)C12CC(OC(=O)Cl)(C1)C2
InChIInChI=1S/C15H16ClNO3/c1-10-5-3-4-6-11(10)17(2)12(18)14-7-15(8-14,9-14)20-13(16)19/h3-6H,7-9H2,1-2H3
InChIKeyFRRMJKXYXSVCIH-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate?
The IUPAC name of [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate (CID 171541163) is [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate.
What is the SMILES notation for [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate?
The canonical SMILES for [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate is Cc1ccccc1N(C)C(=O)C12CC(OC(=O)Cl)(C1)C2.
What is the InChIKey of [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate?
The InChIKey is FRRMJKXYXSVCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-10-5-3-4-6-11(10)17(2)12(18)14-7-15(8-14,9-14)20-13(16)19/h3-6H,7-9H2,1-2H3.
What are the key properties of [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate?
[3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate has a molecular weight of 293.75 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[methyl-(2-methylphenyl)carbamoyl]-1-bicyclo[1.1.1]pentanyl] carbonochloridate is sourced from PubChem (CID 171541163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).