(3-chloro-3-methoxypropyl)benzene

C10H13ClO — CID 11159715

IUPAC(3-chloro-3-methoxypropyl)benzene
SMILESCOC(Cl)CCc1ccccc1
InChIInChI=1S/C10H13ClO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyRNTXUNFAVZAUOS-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.83
Rot. Bonds4

About (3-chloro-3-methoxypropyl)benzene

(3-chloro-3-methoxypropyl)benzene (PubChem CID 11159715) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (3-chloro-3-methoxypropyl)benzene.

Molecular Properties

Compound Name(3-chloro-3-methoxypropyl)benzene
PubChem CID11159715
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(3-chloro-3-methoxypropyl)benzene
SMILESCOC(Cl)CCc1ccccc1
InChIInChI=1S/C10H13ClO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyRNTXUNFAVZAUOS-UHFFFAOYSA-N
XLogP2.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3-chloro-3-methoxypropyl)benzene?
The IUPAC name of (3-chloro-3-methoxypropyl)benzene (CID 11159715) is (3-chloro-3-methoxypropyl)benzene.
What is the SMILES notation for (3-chloro-3-methoxypropyl)benzene?
The canonical SMILES for (3-chloro-3-methoxypropyl)benzene is COC(Cl)CCc1ccccc1.
What is the InChIKey of (3-chloro-3-methoxypropyl)benzene?
The InChIKey is RNTXUNFAVZAUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of (3-chloro-3-methoxypropyl)benzene?
(3-chloro-3-methoxypropyl)benzene has a molecular weight of 184.67 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-3-methoxypropyl)benzene is sourced from PubChem (CID 11159715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).