methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate

C14H15Cl2NO2 — CID 15483921

IUPACmethyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(C#CC(C)(C)Cl)ccc1Cl
InChIInChI=1S/C14H15Cl2NO2/c1-14(2,16)7-6-10-4-5-12(15)11(8-10)9-17-13(18)19-3/h4-5,8H,9H2,1-3H3,(H,17,18)
InChIKeyULOKPTMVPSRINM-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.56
Rot. Bonds2

About methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate

methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate (PubChem CID 15483921) has the molecular formula C14H15Cl2NO2 and a molecular weight of 300.19 g/mol. Its IUPAC name is methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate
PubChem CID15483921
Molecular FormulaC14H15Cl2NO2
Molecular Weight300.19 g/mol
Exact Mass299.05
IUPAC Namemethyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(C#CC(C)(C)Cl)ccc1Cl
InChIInChI=1S/C14H15Cl2NO2/c1-14(2,16)7-6-10-4-5-12(15)11(8-10)9-17-13(18)19-3/h4-5,8H,9H2,1-3H3,(H,17,18)
InChIKeyULOKPTMVPSRINM-UHFFFAOYSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate (CID 15483921) is methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate is COC(=O)NCc1cc(C#CC(C)(C)Cl)ccc1Cl.
What is the InChIKey of methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate?
The InChIKey is ULOKPTMVPSRINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO2/c1-14(2,16)7-6-10-4-5-12(15)11(8-10)9-17-13(18)19-3/h4-5,8H,9H2,1-3H3,(H,17,18).
What are the key properties of methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate?
methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate has a molecular weight of 300.19 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-chloro-5-(3-chloro-3-methylbut-1-ynyl)phenyl]methyl]carbamate is sourced from PubChem (CID 15483921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).