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

C10H13ClN4O2 — CID 173313981

IUPACN-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine
SMILESCNC=C(NC(C)c1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O2/c1-7(8-3-4-9(11)13-5-8)14-10(6-12-2)15(16)17/h3-7,12,14H,1-2H3
InChIKeyXLNCMOCAMDOBBI-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.68
Rot. Bonds5

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

N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine (PubChem CID 173313981) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine.

Molecular Properties

Compound NameN-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine
PubChem CID173313981
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC NameN-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine
SMILESCNC=C(NC(C)c1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C10H13ClN4O2/c1-7(8-3-4-9(11)13-5-8)14-10(6-12-2)15(16)17/h3-7,12,14H,1-2H3
InChIKeyXLNCMOCAMDOBBI-UHFFFAOYSA-N
XLogP1.68
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.68
H-Bond Donors ≤ 52
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

(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine
CID 87286513
N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide
CID 44555950
(E)-3-(6-chloro-3-pyridinyl)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine
CID 87286514
6-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 9218589
3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90898568
N-[1-(6-chloro-3-pyridinyl)ethyl]-4-methylpentan-1-amine
CID 115776708
3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961
5-chloro-N-[1-(4-methylphenyl)ethyl]pyrazine-2-carboxamide
CID 107244492
(1R)-1-(6-chloro-5-nitro-3-pyridinyl)-N-methylethanamine
CID 130699268
N-[2-(6-chloro-3-pyridinyl)propyl-methyl-oxo-λ6-sulfanylidene]nitramide
CID 45111922
2-chloro-5-nitropyridine;nitrous acid
CID 118129772
N-[(1S)-1-(6-methyl-3-pyridinyl)ethyl]acetamide
CID 100987523

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine?
The IUPAC name of N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine (CID 173313981) is N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine.
What is the SMILES notation for N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine?
The canonical SMILES for N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine is CNC=C(NC(C)c1ccc(Cl)nc1)[N+](=O)[O-].
What is the InChIKey of N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine?
The InChIKey is XLNCMOCAMDOBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-7(8-3-4-9(11)13-5-8)14-10(6-12-2)15(16)17/h3-7,12,14H,1-2H3.
What are the key properties of N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine?
N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine has a molecular weight of 256.69 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine is sourced from PubChem (CID 173313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).