2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide

C11H13F3N2O3 — CID 144863650

IUPAC2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide
SMILESC=C(/C=C(\C(=C)[N+](=O)[O-])C(F)(F)F)NC(=O)C(C)C
InChIInChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7(3)5-9(11(12,13)14)8(4)16(18)19/h5-6H,3-4H2,1-2H3,(H,15,17)/b9-5+
InChIKeyIPDCLAVSSKCYKY-WEVVVXLNSA-N
MW278.23 g/mol
LogP2.55
Rot. Bonds5

About 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide

2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide (PubChem CID 144863650) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide
PubChem CID144863650
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide
SMILESC=C(/C=C(\C(=C)[N+](=O)[O-])C(F)(F)F)NC(=O)C(C)C
InChIInChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7(3)5-9(11(12,13)14)8(4)16(18)19/h5-6H,3-4H2,1-2H3,(H,15,17)/b9-5+
InChIKeyIPDCLAVSSKCYKY-WEVVVXLNSA-N
XLogP2.55
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide (CID 144863650) is 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide is C=C(/C=C(\C(=C)[N+](=O)[O-])C(F)(F)F)NC(=O)C(C)C.
What is the InChIKey of 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide?
The InChIKey is IPDCLAVSSKCYKY-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-6(2)10(17)15-7(3)5-9(11(12,13)14)8(4)16(18)19/h5-6H,3-4H2,1-2H3,(H,15,17)/b9-5+.
What are the key properties of 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide?
2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide has a molecular weight of 278.23 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3E)-5-nitro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]propanamide is sourced from PubChem (CID 144863650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).