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

C13H21NO4 — CID 142873902

IUPACethane;(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.CC
InChIInChI=1S/C11H15NO4.C2H6/c1-5-7-16-11(10(6-2)15-4)8-9(3)12(13)14;1-2/h5-6,8H,1,3,7H2,2,4H3;1-2H3/b10-6+,11-8+;
InChIKeyZCFGPDIWKRQGDZ-ULNXZZPKSA-N
MW255.31 g/mol
LogP3.44
Rot. Bonds7

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

ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene (PubChem CID 142873902) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
PubChem CID142873902
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethane;(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.CC
InChIInChI=1S/C11H15NO4.C2H6/c1-5-7-16-11(10(6-2)15-4)8-9(3)12(13)14;1-2/h5-6,8H,1,3,7H2,2,4H3;1-2H3/b10-6+,11-8+;
InChIKeyZCFGPDIWKRQGDZ-ULNXZZPKSA-N
XLogP3.44
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.44
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

(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene
CID 142873903
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
2-prop-2-enoxybut-2-enoic acid
CID 74409051
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
(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
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
methyl (2S)-2-nitropent-4-enoate
CID 88878128

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene?
The IUPAC name of ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene (CID 142873902) is ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene?
The canonical SMILES for ethane;(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.CC.
What is the InChIKey of ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene?
The InChIKey is ZCFGPDIWKRQGDZ-ULNXZZPKSA-N. The full InChI is InChI=1S/C11H15NO4.C2H6/c1-5-7-16-11(10(6-2)15-4)8-9(3)12(13)14;1-2/h5-6,8H,1,3,7H2,2,4H3;1-2H3/b10-6+,11-8+;.
What are the key properties of ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene?
ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene has a molecular weight of 255.31 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5E)-5-methoxy-2-nitro-4-prop-2-enoxyhepta-1,3,5-triene is sourced from PubChem (CID 142873902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).