2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide

C12H21N3O3 — CID 155299478

IUPAC2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide
SMILESCC/C=C(C)/C(=C\N(C)C(C)(C)C(N)=O)[N+](=O)[O-]
InChIInChI=1S/C12H21N3O3/c1-6-7-9(2)10(15(17)18)8-14(5)12(3,4)11(13)16/h7-8H,6H2,1-5H3,(H2,13,16)/b9-7+,10-8+
InChIKeyNBWWVPFAHMWGGW-FIFLTTCUSA-N
MW255.32 g/mol
LogP1.66
Rot. Bonds6

About 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide

2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide (PubChem CID 155299478) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide.

Molecular Properties

Compound Name2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide
PubChem CID155299478
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide
SMILESCC/C=C(C)/C(=C\N(C)C(C)(C)C(N)=O)[N+](=O)[O-]
InChIInChI=1S/C12H21N3O3/c1-6-7-9(2)10(15(17)18)8-14(5)12(3,4)11(13)16/h7-8H,6H2,1-5H3,(H2,13,16)/b9-7+,10-8+
InChIKeyNBWWVPFAHMWGGW-FIFLTTCUSA-N
XLogP1.66
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide?
The IUPAC name of 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide (CID 155299478) is 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide.
What is the SMILES notation for 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide?
The canonical SMILES for 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide is CC/C=C(C)/C(=C\N(C)C(C)(C)C(N)=O)[N+](=O)[O-].
What is the InChIKey of 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide?
The InChIKey is NBWWVPFAHMWGGW-FIFLTTCUSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-6-7-9(2)10(15(17)18)8-14(5)12(3,4)11(13)16/h7-8H,6H2,1-5H3,(H2,13,16)/b9-7+,10-8+.
What are the key properties of 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide?
2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide has a molecular weight of 255.32 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide is sourced from PubChem (CID 155299478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).