(E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine

C10H12ClN5O3 — CID 168936288

IUPAC(E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine
SMILESCOc1nnc(Cl)cc1C(C)/N=C/C(=C\N)[N+](=O)[O-]
InChIInChI=1S/C10H12ClN5O3/c1-6(13-5-7(4-12)16(17)18)8-3-9(11)14-15-10(8)19-2/h3-6H,12H2,1-2H3/b7-4+,13-5+
InChIKeyDTKODJAQKYSDSH-RWMVUUEKSA-N
MW285.69 g/mol
LogP1.35
Rot. Bonds5

About (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine

(E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine (PubChem CID 168936288) has the molecular formula C10H12ClN5O3 and a molecular weight of 285.69 g/mol. Its IUPAC name is (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine
PubChem CID168936288
Molecular FormulaC10H12ClN5O3
Molecular Weight285.69 g/mol
Exact Mass285.06
IUPAC Name(E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine
SMILESCOc1nnc(Cl)cc1C(C)/N=C/C(=C\N)[N+](=O)[O-]
InChIInChI=1S/C10H12ClN5O3/c1-6(13-5-7(4-12)16(17)18)8-3-9(11)14-15-10(8)19-2/h3-6H,12H2,1-2H3/b7-4+,13-5+
InChIKeyDTKODJAQKYSDSH-RWMVUUEKSA-N
XLogP1.35
TPSA116.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine?
The IUPAC name of (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine (CID 168936288) is (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine.
What is the SMILES notation for (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine?
The canonical SMILES for (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine is COc1nnc(Cl)cc1C(C)/N=C/C(=C\N)[N+](=O)[O-].
What is the InChIKey of (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine?
The InChIKey is DTKODJAQKYSDSH-RWMVUUEKSA-N. The full InChI is InChI=1S/C10H12ClN5O3/c1-6(13-5-7(4-12)16(17)18)8-3-9(11)14-15-10(8)19-2/h3-6H,12H2,1-2H3/b7-4+,13-5+.
What are the key properties of (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine?
(E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine has a molecular weight of 285.69 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(6-chloro-3-methoxypyridazin-4-yl)ethylimino]-2-nitroprop-1-en-1-amine is sourced from PubChem (CID 168936288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).