2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate

C12H21N3O3 — CID 177041199

IUPAC2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate
SMILESC=C(OC)/C(=C\C=N\N)NC(=O)OC(C)(C)CC
InChIInChI=1S/C12H21N3O3/c1-6-12(3,4)18-11(16)15-10(7-8-14-13)9(2)17-5/h7-8H,2,6,13H2,1,3-5H3,(H,15,16)/b10-7+,14-8+
InChIKeySTDLSOWCAALPOQ-XFUBVATKSA-N
MW255.32 g/mol
LogP1.89
Rot. Bonds6

About 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate

2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate (PubChem CID 177041199) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate.

Molecular Properties

Compound Name2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate
PubChem CID177041199
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate
SMILESC=C(OC)/C(=C\C=N\N)NC(=O)OC(C)(C)CC
InChIInChI=1S/C12H21N3O3/c1-6-12(3,4)18-11(16)15-10(7-8-14-13)9(2)17-5/h7-8H,2,6,13H2,1,3-5H3,(H,15,16)/b10-7+,14-8+
InChIKeySTDLSOWCAALPOQ-XFUBVATKSA-N
XLogP1.89
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate?
The IUPAC name of 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate (CID 177041199) is 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate.
What is the SMILES notation for 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate?
The canonical SMILES for 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate is C=C(OC)/C(=C\C=N\N)NC(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate?
The InChIKey is STDLSOWCAALPOQ-XFUBVATKSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-6-12(3,4)18-11(16)15-10(7-8-14-13)9(2)17-5/h7-8H,2,6,13H2,1,3-5H3,(H,15,16)/b10-7+,14-8+.
What are the key properties of 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate?
2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl N-[(3E,5E)-5-hydrazinylidene-2-methoxypenta-1,3-dien-3-yl]carbamate is sourced from PubChem (CID 177041199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).