(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

C11H15ClN4O2 — CID 3034287

IUPAC(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
InChIInChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+
InChIKeyCFRPSFYHXJZSBI-DHZHZOJOSA-N
MW270.72 g/mol
LogP1.85
Rot. Bonds6

About (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 3034287) has the molecular formula C11H15ClN4O2 and a molecular weight of 270.72 g/mol. Its IUPAC name is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID3034287
Molecular FormulaC11H15ClN4O2
Molecular Weight270.72 g/mol
Exact Mass270.09
IUPAC Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
InChIInChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+
InChIKeyCFRPSFYHXJZSBI-DHZHZOJOSA-N
XLogP1.85
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Imidacloprid
CID 86287518
Desnitro-imidacloprid
CID 10130527
N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CID 86418
Imidacloprid urea
CID 15390532
Acetamiprid metabolite (IM-1-5)
CID 19967186
Pyridine, 2-chloro-5-[[2-(nitromethylene)-1-imidazolidinyl]methyl]-
CID 6506573
1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitroso-
CID 183033
6-Chloro-N-methyl-3-pyridinemethanamine
CID 11094883
(Z)-N-(1-((6-chloropyridin-3-yl)methyl)imidazolidin-2-ylidene)nitramide
CID 135541675
(E)-N-((6-chloropyridin-3-yl)methyl)-N'-cyanoethanimidamide
CID 11344811
Imidazolidine2nitromethylene16chloro3pyridylmeth
CID 3037418
1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
CID 135527764

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine (CID 3034287) is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC.
What is the InChIKey of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is CFRPSFYHXJZSBI-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+.
What are the key properties of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine?
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 270.72 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 3034287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).