(Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide

C12H16N2O4 — CID 129033040

IUPAC(Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide
SMILESC=C(O/C(=C\C)C(=O)N/C(C)=C/C=C\C)[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-5-7-8-9(3)13-12(15)11(6-2)18-10(4)14(16)17/h5-8H,4H2,1-3H3,(H,13,15)/b7-5-,9-8+,11-6-
InChIKeyUZYDJLBXKCVRPK-XIBWUEJMSA-N
MW252.27 g/mol
LogP2.25
Rot. Bonds6

About (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide

(Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide (PubChem CID 129033040) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide
PubChem CID129033040
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide
SMILESC=C(O/C(=C\C)C(=O)N/C(C)=C/C=C\C)[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-5-7-8-9(3)13-12(15)11(6-2)18-10(4)14(16)17/h5-8H,4H2,1-3H3,(H,13,15)/b7-5-,9-8+,11-6-
InChIKeyUZYDJLBXKCVRPK-XIBWUEJMSA-N
XLogP2.25
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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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Related Compounds

ethane;(Z)-2-(1-nitroethenoxy)-N-phenylbut-2-enamide
CID 145293621
(Z)-2-(1-nitroethenoxy)but-2-ene
CID 88571009
(2E,4Z)-N,2-bis(prop-1-en-2-yl)hexa-2,4-dienamide
CID 142187285
(2Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-hydroxyiminoacetamide
CID 166956386
ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane
CID 142945468
(2E,4Z)-N-(methylideneamino)-2-prop-1-en-2-ylhexa-2,4-dienamide
CID 176580787
(2Z,4E)-N-methylhexa-2,4-dien-2-amine
CID 142249043
(2Z,4Z)-N-methylhexa-2,4-dien-2-amine
CID 89105834
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
CID 143337723
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]acetamide
CID 130312596
(3E,5E,7Z)-5-nitronona-1,3,5,7-tetraen-4-amine
CID 170765028

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide?
The IUPAC name of (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide (CID 129033040) is (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide.
What is the SMILES notation for (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide?
The canonical SMILES for (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide is C=C(O/C(=C\C)C(=O)N/C(C)=C/C=C\C)[N+](=O)[O-].
What is the InChIKey of (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide?
The InChIKey is UZYDJLBXKCVRPK-XIBWUEJMSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-5-7-8-9(3)13-12(15)11(6-2)18-10(4)14(16)17/h5-8H,4H2,1-3H3,(H,13,15)/b7-5-,9-8+,11-6-.
What are the key properties of (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide?
(Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide has a molecular weight of 252.27 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-2-(1-nitroethenoxy)but-2-enamide is sourced from PubChem (CID 129033040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).