tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate

C10H12ClNO2 — CID 139088336

IUPACtert-butyl N-(5-chloropenta-2,4-diynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#CC#CCl
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h8H2,1-3H3,(H,12,13)
InChIKeyIMMVCDJDUCLJRC-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.71
Rot. Bonds1

About tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate

tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate (PubChem CID 139088336) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloropenta-2,4-diynyl)carbamate
PubChem CID139088336
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Nametert-butyl N-(5-chloropenta-2,4-diynyl)carbamate
SMILESCC(C)(C)OC(=O)NCC#CC#CCl
InChIInChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h8H2,1-3H3,(H,12,13)
InChIKeyIMMVCDJDUCLJRC-UHFFFAOYSA-N
XLogP1.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 11073648
CID 11073648
CID 138977325
CID 138977325
CID 139048593
CID 139048593
CID 14561224
CID 14561224
CID 16005182
CID 16005182
CID 118703492
CID 118703492
CID 10261498
CID 10261498
CID 102596825
CID 102596825
CID 11183306
CID 11183306
CID 135037010
CID 135037010
CID 139048594
CID 139048594
CID 139088337
CID 139088337

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate?
The IUPAC name of tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate (CID 139088336) is tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate?
The canonical SMILES for tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate is CC(C)(C)OC(=O)NCC#CC#CCl.
What is the InChIKey of tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate?
The InChIKey is IMMVCDJDUCLJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-10(2,3)14-9(13)12-8-6-4-5-7-11/h8H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate?
tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate has a molecular weight of 213.66 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloropenta-2,4-diynyl)carbamate is sourced from PubChem (CID 139088336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).