tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate

C13H20N2O2 — CID 170299111

IUPACtert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate
SMILESC/C=C(C#N)\C=C(/C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-6-11(8-14)7-10(2)9-15-12(16)17-13(3,4)5/h6-7H,9H2,1-5H3,(H,15,16)/b10-7+,11-6+
InChIKeyMXBFWPUGZIICOK-NXAIOARDSA-N
MW236.31 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate

tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate (PubChem CID 170299111) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate
PubChem CID170299111
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate
SMILESC/C=C(C#N)\C=C(/C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O2/c1-6-11(8-14)7-10(2)9-15-12(16)17-13(3,4)5/h6-7H,9H2,1-5H3,(H,15,16)/b10-7+,11-6+
InChIKeyMXBFWPUGZIICOK-NXAIOARDSA-N
XLogP2.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(E)-3-[(E)-3-amino-2-methylprop-1-enoxy]-2-methylprop-2-enyl]carbamate
CID 173381666
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CID 167104188
methyl 2-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxobutanoate
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tert-butyl N-[3-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl]carbamate
CID 89001171
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
tert-butyl N-[2-[(2,2-dicyano-1-methylsulfanylethenyl)amino]ethyl]carbamate
CID 21190662
methyl (Z)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]but-2-enoate
CID 46928823
tert-butyl N-(2-amino-2-oxoethyl)carbamate;ethane;prop-1-ene
CID 144701048
tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate
CID 139702121
cesium 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23698633
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;propane
CID 144755686
[(E)-but-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate (CID 170299111) is tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate is C/C=C(C#N)\C=C(/C)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate?
The InChIKey is MXBFWPUGZIICOK-NXAIOARDSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-6-11(8-14)7-10(2)9-15-12(16)17-13(3,4)5/h6-7H,9H2,1-5H3,(H,15,16)/b10-7+,11-6+.
What are the key properties of tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate?
tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate has a molecular weight of 236.31 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,4E)-4-cyano-2-methylhexa-2,4-dienyl]carbamate is sourced from PubChem (CID 170299111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).