2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane

C16H19NO5 — CID 145484381

IUPAC2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane
SMILESC/C=C\C(=C/C)COc1cc([N+](=O)[O-])ccc1OCC1CO1
InChIInChI=1S/C16H19NO5/c1-3-5-12(4-2)9-21-16-8-13(17(18)19)6-7-15(16)22-11-14-10-20-14/h3-8,14H,9-11H2,1-2H3/b5-3-,12-4+
InChIKeyARWUNJBYTLISTI-BVEFSZSYSA-N
MW305.33 g/mol
LogP3.27
Rot. Bonds8

About 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane

2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane (PubChem CID 145484381) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane
PubChem CID145484381
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane
SMILESC/C=C\C(=C/C)COc1cc([N+](=O)[O-])ccc1OCC1CO1
InChIInChI=1S/C16H19NO5/c1-3-5-12(4-2)9-21-16-8-13(17(18)19)6-7-15(16)22-11-14-10-20-14/h3-8,14H,9-11H2,1-2H3/b5-3-,12-4+
InChIKeyARWUNJBYTLISTI-BVEFSZSYSA-N
XLogP3.27
TPSA74.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde
CID 22135516
1,2-bis(cyclobutylmethoxy)-4-nitrobenzene
CID 125465351
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 103134377
2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
CID 65430510
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
2-[[2-(2-methylprop-2-enoxy)phenoxy]methyl]oxirane
CID 13171806
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane (CID 145484381) is 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane is C/C=C\C(=C/C)COc1cc([N+](=O)[O-])ccc1OCC1CO1.
What is the InChIKey of 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane?
The InChIKey is ARWUNJBYTLISTI-BVEFSZSYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-5-12(4-2)9-21-16-8-13(17(18)19)6-7-15(16)22-11-14-10-20-14/h3-8,14H,9-11H2,1-2H3/b5-3-,12-4+.
What are the key properties of 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane?
2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane has a molecular weight of 305.33 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-nitrophenoxy]methyl]oxirane is sourced from PubChem (CID 145484381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).