ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide

C11H18N2O3 — CID 143887807

IUPACethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide
SMILESC=C/C(=C(\C=C/C)NC(C)=O)[N+](=O)[O-].CC
InChIInChI=1S/C9H12N2O3.C2H6/c1-4-6-8(10-7(3)12)9(5-2)11(13)14;1-2/h4-6H,2H2,1,3H3,(H,10,12);1-2H3/b6-4-,9-8-;
InChIKeyXFAZOODMDBOYQB-WYURWAOTSA-N
MW226.28 g/mol
LogP2.40
Rot. Bonds4

About ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide

ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide (PubChem CID 143887807) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide.

Molecular Properties

Compound Nameethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide
PubChem CID143887807
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide
SMILESC=C/C(=C(\C=C/C)NC(C)=O)[N+](=O)[O-].CC
InChIInChI=1S/C9H12N2O3.C2H6/c1-4-6-8(10-7(3)12)9(5-2)11(13)14;1-2/h4-6H,2H2,1,3H3,(H,10,12);1-2H3/b6-4-,9-8-;
InChIKeyXFAZOODMDBOYQB-WYURWAOTSA-N
XLogP2.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.40
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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Related Compounds

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CID 143769557
(3Z)-3-chloro-4-nitrohexa-1,3,5-triene;ethane
CID 142091501
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(3Z)-3-(bromomethyl)-4-nitrohexa-1,3,5-triene;ethane
CID 145134007
ethyl (3Z)-2-formyl-4-nitro-3-[(Z)-prop-1-enyl]hexa-3,5-dienoate
CID 145019580
ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine
CID 171549648
(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
CID 144596817
ethane;ethene;(E)-2-nitrobut-2-ene;prop-1-ene
CID 143371812
[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]oxymethylbenzene
CID 143244064
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]acetamide
CID 130312596
ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal
CID 144649081

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide?
The IUPAC name of ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide (CID 143887807) is ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide.
What is the SMILES notation for ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide?
The canonical SMILES for ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide is C=C/C(=C(\C=C/C)NC(C)=O)[N+](=O)[O-].CC.
What is the InChIKey of ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide?
The InChIKey is XFAZOODMDBOYQB-WYURWAOTSA-N. The full InChI is InChI=1S/C9H12N2O3.C2H6/c1-4-6-8(10-7(3)12)9(5-2)11(13)14;1-2/h4-6H,2H2,1,3H3,(H,10,12);1-2H3/b6-4-,9-8-;.
What are the key properties of ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide?
ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide has a molecular weight of 226.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide is sourced from PubChem (CID 143887807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).