2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene

C13H16BrClO — CID 65008475

IUPAC2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene
SMILESCc1cc(Cl)cc(C)c1OCC1(CBr)CC1
InChIInChI=1S/C13H16BrClO/c1-9-5-11(15)6-10(2)12(9)16-8-13(7-14)3-4-13/h5-6H,3-4,7-8H2,1-2H3
InChIKeyBHNPOUCIHBGFIP-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.51
Rot. Bonds4

About 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene

2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene (PubChem CID 65008475) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene
PubChem CID65008475
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene
SMILESCc1cc(Cl)cc(C)c1OCC1(CBr)CC1
InChIInChI=1S/C13H16BrClO/c1-9-5-11(15)6-10(2)12(9)16-8-13(7-14)3-4-13/h5-6H,3-4,7-8H2,1-2H3
InChIKeyBHNPOUCIHBGFIP-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.51
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 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene?
The IUPAC name of 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene (CID 65008475) is 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene?
The canonical SMILES for 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene is Cc1cc(Cl)cc(C)c1OCC1(CBr)CC1.
What is the InChIKey of 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene?
The InChIKey is BHNPOUCIHBGFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-9-5-11(15)6-10(2)12(9)16-8-13(7-14)3-4-13/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene?
2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene has a molecular weight of 303.63 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(bromomethyl)cyclopropyl]methoxy]-5-chloro-1,3-dimethylbenzene is sourced from PubChem (CID 65008475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).