(E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine

C6H11N3O3 — CID 134420942

IUPAC(E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine
SMILESCOCC/N=C/C(=C\N)[N+](=O)[O-]
InChIInChI=1S/C6H11N3O3/c1-12-3-2-8-5-6(4-7)9(10)11/h4-5H,2-3,7H2,1H3/b6-4+,8-5+
InChIKeyNPIJMJCQPNTZCZ-HLQBBKRNSA-N
MW173.17 g/mol
LogP-0.22
Rot. Bonds5

About (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine

(E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine (PubChem CID 134420942) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine
PubChem CID134420942
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name(E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine
SMILESCOCC/N=C/C(=C\N)[N+](=O)[O-]
InChIInChI=1S/C6H11N3O3/c1-12-3-2-8-5-6(4-7)9(10)11/h4-5H,2-3,7H2,1H3/b6-4+,8-5+
InChIKeyNPIJMJCQPNTZCZ-HLQBBKRNSA-N
XLogP-0.22
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine?
The IUPAC name of (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine (CID 134420942) is (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine.
What is the SMILES notation for (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine?
The canonical SMILES for (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine is COCC/N=C/C(=C\N)[N+](=O)[O-].
What is the InChIKey of (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine?
The InChIKey is NPIJMJCQPNTZCZ-HLQBBKRNSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-12-3-2-8-5-6(4-7)9(10)11/h4-5H,2-3,7H2,1H3/b6-4+,8-5+.
What are the key properties of (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine?
(E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine has a molecular weight of 173.17 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methoxyethylimino)-2-nitroprop-1-en-1-amine is sourced from PubChem (CID 134420942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).