1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate

C12H15BrClNO3 — CID 88540328

IUPAC1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate
SMILESCCC(OC(N)=O)c1cc(Cl)c(C)c(Br)c1OC
InChIInChI=1S/C12H15BrClNO3/c1-4-9(18-12(15)16)7-5-8(14)6(2)10(13)11(7)17-3/h5,9H,4H2,1-3H3,(H2,15,16)
InChIKeyIRTRGNIFXRRNTK-UHFFFAOYSA-N
MW336.61 g/mol
LogP3.97
Rot. Bonds4

About 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate

1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate (PubChem CID 88540328) has the molecular formula C12H15BrClNO3 and a molecular weight of 336.61 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate
PubChem CID88540328
Molecular FormulaC12H15BrClNO3
Molecular Weight336.61 g/mol
Exact Mass334.99
IUPAC Name1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate
SMILESCCC(OC(N)=O)c1cc(Cl)c(C)c(Br)c1OC
InChIInChI=1S/C12H15BrClNO3/c1-4-9(18-12(15)16)7-5-8(14)6(2)10(13)11(7)17-3/h5,9H,4H2,1-3H3,(H2,15,16)
InChIKeyIRTRGNIFXRRNTK-UHFFFAOYSA-N
XLogP3.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate (CID 88540328) is 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate is CCC(OC(N)=O)c1cc(Cl)c(C)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate?
The InChIKey is IRTRGNIFXRRNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3/c1-4-9(18-12(15)16)7-5-8(14)6(2)10(13)11(7)17-3/h5,9H,4H2,1-3H3,(H2,15,16).
What are the key properties of 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate?
1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate has a molecular weight of 336.61 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-methoxy-4-methylphenyl)propyl carbamate is sourced from PubChem (CID 88540328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).