(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine

C6H7N3O4 — CID 146204806

IUPAC(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
SMILESC=C(/C=C(N)\C=C\[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-5(9(12)13)4-6(7)2-3-8(10)11/h2-4H,1,7H2/b3-2+,6-4+
InChIKeyGHDPHXGRUNVRBK-WJPDYIDTSA-N
MW185.14 g/mol
LogP0.41
Rot. Bonds4

About (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine

(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine (PubChem CID 146204806) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
PubChem CID146204806
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
SMILESC=C(/C=C(N)\C=C\[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-5(9(12)13)4-6(7)2-3-8(10)11/h2-4H,1,7H2/b3-2+,6-4+
InChIKeyGHDPHXGRUNVRBK-WJPDYIDTSA-N
XLogP0.41
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.41
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine?
The IUPAC name of (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine (CID 146204806) is (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine.
What is the SMILES notation for (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine?
The canonical SMILES for (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine is C=C(/C=C(N)\C=C\[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine?
The InChIKey is GHDPHXGRUNVRBK-WJPDYIDTSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-5(9(12)13)4-6(7)2-3-8(10)11/h2-4H,1,7H2/b3-2+,6-4+.
What are the key properties of (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine?
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine has a molecular weight of 185.14 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine is sourced from PubChem (CID 146204806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).