carbon dioxide;1-(chloromethyl)-4-ethylbenzene

C10H11ClO2 — CID 160596653

IUPACcarbon dioxide;1-(chloromethyl)-4-ethylbenzene
SMILESCCc1ccc(CCl)cc1.O=C=O
InChIInChI=1S/C9H11Cl.CO2/c1-2-8-3-5-9(7-10)6-4-8;2-1-3/h3-6H,2,7H2,1H3;
InChIKeyRDSLLQZNPAUAMK-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.40
Rot. Bonds2

About carbon dioxide;1-(chloromethyl)-4-ethylbenzene

carbon dioxide;1-(chloromethyl)-4-ethylbenzene (PubChem CID 160596653) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is carbon dioxide;1-(chloromethyl)-4-ethylbenzene.

Molecular Properties

Compound Namecarbon dioxide;1-(chloromethyl)-4-ethylbenzene
PubChem CID160596653
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Namecarbon dioxide;1-(chloromethyl)-4-ethylbenzene
SMILESCCc1ccc(CCl)cc1.O=C=O
InChIInChI=1S/C9H11Cl.CO2/c1-2-8-3-5-9(7-10)6-4-8;2-1-3/h3-6H,2,7H2,1H3;
InChIKeyRDSLLQZNPAUAMK-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-(chloromethyl)-4-ethylbenzene?
The IUPAC name of carbon dioxide;1-(chloromethyl)-4-ethylbenzene (CID 160596653) is carbon dioxide;1-(chloromethyl)-4-ethylbenzene.
What is the SMILES notation for carbon dioxide;1-(chloromethyl)-4-ethylbenzene?
The canonical SMILES for carbon dioxide;1-(chloromethyl)-4-ethylbenzene is CCc1ccc(CCl)cc1.O=C=O.
What is the InChIKey of carbon dioxide;1-(chloromethyl)-4-ethylbenzene?
The InChIKey is RDSLLQZNPAUAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl.CO2/c1-2-8-3-5-9(7-10)6-4-8;2-1-3/h3-6H,2,7H2,1H3;.
What are the key properties of carbon dioxide;1-(chloromethyl)-4-ethylbenzene?
carbon dioxide;1-(chloromethyl)-4-ethylbenzene has a molecular weight of 198.65 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-(chloromethyl)-4-ethylbenzene is sourced from PubChem (CID 160596653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).