[(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate

C13H12N2O6 — CID 177396393

IUPAC[(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate
SMILESC=C/C=C/C(=C/OC(=O)/C=C(/C=C/C=C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H12N2O6/c1-3-5-7-11(14(17)18)9-13(16)21-10-12(15(19)20)8-6-4-2/h3-10H,1-2H2/b7-5+,8-6+,11-9-,12-10-
InChIKeyDEUGZZRZAXOOOI-HRDGMQANSA-N
MW292.25 g/mol
LogP2.29
Rot. Bonds8

About [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate

[(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate (PubChem CID 177396393) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate.

Molecular Properties

Compound Name[(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate
PubChem CID177396393
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name[(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate
SMILESC=C/C=C/C(=C/OC(=O)/C=C(/C=C/C=C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H12N2O6/c1-3-5-7-11(14(17)18)9-13(16)21-10-12(15(19)20)8-6-4-2/h3-10H,1-2H2/b7-5+,8-6+,11-9-,12-10-
InChIKeyDEUGZZRZAXOOOI-HRDGMQANSA-N
XLogP2.29
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene
CID 143833775
ethenyl (2E)-penta-2,4-dienoate
CID 87528503
methylsulfonyl (2Z)-penta-2,4-dienoate
CID 89441822
di(penta-2,4-dienoyloxy)bismuthanyl penta-2,4-dienoate
CID 172754861
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
CID 146201046
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
ethane;(2E,4Z)-N-methyl-3-nitrohepta-2,4,6-trien-2-amine
CID 171549648
[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate
CID 176952303
nitro prop-2-enoate
CID 22400648
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
CID 134872844
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate?
The IUPAC name of [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate (CID 177396393) is [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate.
What is the SMILES notation for [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate?
The canonical SMILES for [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate is C=C/C=C/C(=C/OC(=O)/C=C(/C=C/C=C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate?
The InChIKey is DEUGZZRZAXOOOI-HRDGMQANSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-3-5-7-11(14(17)18)9-13(16)21-10-12(15(19)20)8-6-4-2/h3-10H,1-2H2/b7-5+,8-6+,11-9-,12-10-.
What are the key properties of [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate?
[(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate has a molecular weight of 292.25 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-2-nitrohexa-1,3,5-trienyl] (2Z,4E)-3-nitrohepta-2,4,6-trienoate is sourced from PubChem (CID 177396393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).