(3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene

C8H10N2O4 — CID 142185753

IUPAC(3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene
SMILESC=C/C(C)=C\C(=C/C[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4/c1-3-7(2)6-8(10(13)14)4-5-9(11)12/h3-4,6H,1,5H2,2H3/b7-6-,8-4+
InChIKeyOMZVSVGLQVVXCP-AKAREZBESA-N
MW198.18 g/mol
LogP1.56
Rot. Bonds5

About (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene

(3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene (PubChem CID 142185753) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene
PubChem CID142185753
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name(3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene
SMILESC=C/C(C)=C\C(=C/C[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H10N2O4/c1-3-7(2)6-8(10(13)14)4-5-9(11)12/h3-4,6H,1,5H2,2H3/b7-6-,8-4+
InChIKeyOMZVSVGLQVVXCP-AKAREZBESA-N
XLogP1.56
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-ethyl-5-nitropenta-1,3-diene
CID 135012788
(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
(3E)-4-nitrohexa-1,3,5-trien-2-amine
CID 142104623
[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate
CID 176952303
ethane;1-methoxy-4-[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl]oxybenzene
CID 142087895
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046
(E)-4-bromo-2-methyl-1-nitrobut-2-ene
CID 88778707
1-nitrobut-3-en-2-one
CID 20617573
4-methyl-2-nitropenta-1,3-diene
CID 143291767
2-nitrobuta-1,3-diene
CID 12591973
3-methylpenta-2,4-dien-1-ol
CID 534959

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene (CID 142185753) is (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene is C=C/C(C)=C\C(=C/C[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene?
The InChIKey is OMZVSVGLQVVXCP-AKAREZBESA-N. The full InChI is InChI=1S/C8H10N2O4/c1-3-7(2)6-8(10(13)14)4-5-9(11)12/h3-4,6H,1,5H2,2H3/b7-6-,8-4+.
What are the key properties of (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene?
(3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene has a molecular weight of 198.18 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene is sourced from PubChem (CID 142185753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).