(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene

C11H15NO4 — CID 142873903

IUPAC(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
SMILESC=CCOC(=C/C(=C)[N+](=O)[O-])/C(=C\C)OC
InChIInChI=1S/C11H15NO4/c1-5-7-16-11(10(6-2)15-4)8-9(3)12(13)14/h5-6,8H,1,3,7H2,2,4H3/b10-6+,11-8+
InChIKeyYZBCWUPPZPWBQU-NSJFVGFPSA-N
MW225.24 g/mol
LogP2.41
Rot. Bonds7

About (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene

(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene (PubChem CID 142873903) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
PubChem CID142873903
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
SMILESC=CCOC(=C/C(=C)[N+](=O)[O-])/C(=C\C)OC
InChIInChI=1S/C11H15NO4/c1-5-7-16-11(10(6-2)15-4)8-9(3)12(13)14/h5-6,8H,1,3,7H2,2,4H3/b10-6+,11-8+
InChIKeyYZBCWUPPZPWBQU-NSJFVGFPSA-N
XLogP2.41
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873902
ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal
CID 142968161
(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol
CID 142182010
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
2-prop-2-enoxybut-2-enoic acid
CID 74409051
4-methyl-2-nitropenta-1,3-diene
CID 143291767
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046
methyl (3E)-2-cyclobutyl-3-ethenyl-5-nitrohexa-3,5-dienoate
CID 171511200
hydroxylamine;prop-2-enyl nitrate
CID 173242040
propan-2-yl (E)-2-prop-2-enoxybut-2-enoate
CID 25228919
2-nitrobuta-1,3-diene
CID 12591973
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene (CID 142873903) is (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene is C=CCOC(=C/C(=C)[N+](=O)[O-])/C(=C\C)OC.
What is the InChIKey of (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene?
The InChIKey is YZBCWUPPZPWBQU-NSJFVGFPSA-N. The full InChI is InChI=1S/C11H15NO4/c1-5-7-16-11(10(6-2)15-4)8-9(3)12(13)14/h5-6,8H,1,3,7H2,2,4H3/b10-6+,11-8+.
What are the key properties of (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene?
(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene has a molecular weight of 225.24 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene is sourced from PubChem (CID 142873903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).