(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,7Z)-5,6-dimethylidene-3-nitrodeca-1,3,7,9-tetraene
CID 143833775
(3E,5E)-5-nitrohepta-1,3,5-trien-3-amine
CID 142131622
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
2-nitrobuta-1,3-diene
CID 12591973
(1Z,3Z)-1-fluoro-5-methylidene-2-nitrohepta-1,3,6-triene
CID 134446336
(2E,4E,6E)-6-nitro-4-prop-2-enoxyocta-2,4,6-trien-3-ol
CID 142182010
azanium;formaldehyde;urea;nitrate
CID 172716681
[(2E,4E)-5-nitrohepta-2,4,6-trien-2-yl] acetate
CID 176952303
(3Z,5E)-3-methyl-5,7-dinitrohepta-1,3,5-triene
CID 142185753
(1E,3E)-1,5-dinitrohexa-1,3,5-trien-3-amine
CID 146204806
(2E)-2-(1-aminoethenyl)-4-nitropenta-2,4-dienoic acid
CID 156802386
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046

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).