(3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine

C9H14N2O — CID 135293917

IUPAC(3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C\CN=O)N(C)C
InChIInChI=1S/C9H14N2O/c1-4-9(11(2)3)7-5-6-8-10-12/h4-7H,1,8H2,2-3H3/b6-5+,9-7+
InChIKeyGBLRXEAKGOVQQY-SBIWHPGTSA-N
MW166.22 g/mol
LogP1.94
Rot. Bonds5

About (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine

(3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine (PubChem CID 135293917) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine
PubChem CID135293917
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name(3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine
SMILESC=C/C(=C\C=C\CN=O)N(C)C
InChIInChI=1S/C9H14N2O/c1-4-9(11(2)3)7-5-6-8-10-12/h4-7H,1,8H2,2-3H3/b6-5+,9-7+
InChIKeyGBLRXEAKGOVQQY-SBIWHPGTSA-N
XLogP1.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine 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 (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine (CID 135293917) is (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine is C=C/C(=C\C=C\CN=O)N(C)C.
What is the InChIKey of (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine?
The InChIKey is GBLRXEAKGOVQQY-SBIWHPGTSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-9(11(2)3)7-5-6-8-10-12/h4-7H,1,8H2,2-3H3/b6-5+,9-7+.
What are the key properties of (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine?
(3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine has a molecular weight of 166.22 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-N,N-dimethyl-7-nitrosohepta-1,3,5-trien-3-amine is sourced from PubChem (CID 135293917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).