(2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane

C14H24N2O2 — CID 143696304

IUPAC(2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane
SMILESC.C=C/C=C\C(=C(/C=C)CNCC(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2.CH4/c1-5-7-8-13(15(16)17)12(6-2)10-14-9-11(3)4;/h5-8,11,14H,1-2,9-10H2,3-4H3;1H4/b8-7-,13-12-;
InChIKeyODGQIABZILRVMY-BDZWZTQTSA-N
MW252.36 g/mol
LogP3.33
Rot. Bonds8

About (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane

(2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane (PubChem CID 143696304) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane.

Molecular Properties

Compound Name(2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane
PubChem CID143696304
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane
SMILESC.C=C/C=C\C(=C(/C=C)CNCC(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2.CH4/c1-5-7-8-13(15(16)17)12(6-2)10-14-9-11(3)4;/h5-8,11,14H,1-2,9-10H2,3-4H3;1H4/b8-7-,13-12-;
InChIKeyODGQIABZILRVMY-BDZWZTQTSA-N
XLogP3.33
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.33
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 (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane?
The IUPAC name of (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane (CID 143696304) is (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane.
What is the SMILES notation for (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane?
The canonical SMILES for (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane is C.C=C/C=C\C(=C(/C=C)CNCC(C)C)[N+](=O)[O-].
What is the InChIKey of (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane?
The InChIKey is ODGQIABZILRVMY-BDZWZTQTSA-N. The full InChI is InChI=1S/C13H20N2O2.CH4/c1-5-7-8-13(15(16)17)12(6-2)10-14-9-11(3)4;/h5-8,11,14H,1-2,9-10H2,3-4H3;1H4/b8-7-,13-12-;.
What are the key properties of (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane?
(2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane has a molecular weight of 252.36 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-ethenyl-N-(2-methylpropyl)-3-nitrohepta-2,4,6-trien-1-amine;methane is sourced from PubChem (CID 143696304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).