(3E)-4-nitrohexa-1,3,5-trien-2-amine

C6H8N2O2 — CID 142104623

IUPAC(3E)-4-nitrohexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)[N+](=O)[O-]
InChIInChI=1S/C6H8N2O2/c1-3-6(8(9)10)4-5(2)7/h3-4H,1-2,7H2/b6-4+
InChIKeyXMRLXLRACKOFQU-GQCTYLIASA-N
MW140.14 g/mol
LogP0.81
Rot. Bonds3

About (3E)-4-nitrohexa-1,3,5-trien-2-amine

(3E)-4-nitrohexa-1,3,5-trien-2-amine (PubChem CID 142104623) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is (3E)-4-nitrohexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-nitrohexa-1,3,5-trien-2-amine
PubChem CID142104623
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name(3E)-4-nitrohexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)[N+](=O)[O-]
InChIInChI=1S/C6H8N2O2/c1-3-6(8(9)10)4-5(2)7/h3-4H,1-2,7H2/b6-4+
InChIKeyXMRLXLRACKOFQU-GQCTYLIASA-N
XLogP0.81
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3E)-4-nitrohexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-nitrohexa-1,3,5-trien-2-amine (CID 142104623) is (3E)-4-nitrohexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-nitrohexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-nitrohexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)[N+](=O)[O-].
What is the InChIKey of (3E)-4-nitrohexa-1,3,5-trien-2-amine?
The InChIKey is XMRLXLRACKOFQU-GQCTYLIASA-N. The full InChI is InChI=1S/C6H8N2O2/c1-3-6(8(9)10)4-5(2)7/h3-4H,1-2,7H2/b6-4+.
What are the key properties of (3E)-4-nitrohexa-1,3,5-trien-2-amine?
(3E)-4-nitrohexa-1,3,5-trien-2-amine has a molecular weight of 140.14 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-nitrohexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142104623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).