propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate

C9H18BrNO2 — CID 88981473

IUPACpropan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)C(C)CCBr
InChIInChI=1S/C9H18BrNO2/c1-7(2)13-9(12)11(4)8(3)5-6-10/h7-8H,5-6H2,1-4H3
InChIKeyZDMYSRCKWMFWOO-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.64
Rot. Bonds4

About propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate

propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate (PubChem CID 88981473) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate
PubChem CID88981473
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Namepropan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate
SMILESCC(C)OC(=O)N(C)C(C)CCBr
InChIInChI=1S/C9H18BrNO2/c1-7(2)13-9(12)11(4)8(3)5-6-10/h7-8H,5-6H2,1-4H3
InChIKeyZDMYSRCKWMFWOO-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.64
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 propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate?
The IUPAC name of propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate (CID 88981473) is propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate.
What is the SMILES notation for propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate?
The canonical SMILES for propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate is CC(C)OC(=O)N(C)C(C)CCBr.
What is the InChIKey of propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate?
The InChIKey is ZDMYSRCKWMFWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-7(2)13-9(12)11(4)8(3)5-6-10/h7-8H,5-6H2,1-4H3.
What are the key properties of propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate?
propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate has a molecular weight of 252.15 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(4-bromobutan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 88981473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).