N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine

C15H13Cl2N3O2 — CID 90998857

IUPACN-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
SMILESCC(/C(C[N+](=O)[O-])=N\c1cccc(Cl)c1)c1ccc(Cl)nc1
InChIInChI=1S/C15H13Cl2N3O2/c1-10(11-5-6-15(17)18-8-11)14(9-20(21)22)19-13-4-2-3-12(16)7-13/h2-8,10H,9H2,1H3/b19-14-
InChIKeyNMIHFVKSHXBTBQ-RGEXLXHISA-N
MW338.19 g/mol
LogP4.54
Rot. Bonds5

About N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine

N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine (PubChem CID 90998857) has the molecular formula C15H13Cl2N3O2 and a molecular weight of 338.19 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
PubChem CID90998857
Molecular FormulaC15H13Cl2N3O2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC NameN-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
SMILESCC(/C(C[N+](=O)[O-])=N\c1cccc(Cl)c1)c1ccc(Cl)nc1
InChIInChI=1S/C15H13Cl2N3O2/c1-10(11-5-6-15(17)18-8-11)14(9-20(21)22)19-13-4-2-3-12(16)7-13/h2-8,10H,9H2,1H3/b19-14-
InChIKeyNMIHFVKSHXBTBQ-RGEXLXHISA-N
XLogP4.54
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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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Related Compounds

3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90898568
3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961
(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine
CID 87286513
1-chloro-3-[(2R,3S)-3-nitrobutan-2-yl]benzene
CID 101125735
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
N-[2-(6-chloro-3-pyridinyl)propyl-methyl-oxo-λ6-sulfanylidene]nitramide
CID 45111922
3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide
CID 90755673
2-[6-(3-chlorophenoxy)-3-pyridinyl]propanoic acid
CID 12945031
3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane
CID 142918985
N'-(3-chlorophenyl)-3,3-dimethylbutanimidamide
CID 67032180
N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine
CID 173313981
N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide
CID 44555950

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine?
The IUPAC name of N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine (CID 90998857) is N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine.
What is the SMILES notation for N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine?
The canonical SMILES for N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine is CC(/C(C[N+](=O)[O-])=N\c1cccc(Cl)c1)c1ccc(Cl)nc1.
What is the InChIKey of N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine?
The InChIKey is NMIHFVKSHXBTBQ-RGEXLXHISA-N. The full InChI is InChI=1S/C15H13Cl2N3O2/c1-10(11-5-6-15(17)18-8-11)14(9-20(21)22)19-13-4-2-3-12(16)7-13/h2-8,10H,9H2,1H3/b19-14-.
What are the key properties of N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine?
N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine has a molecular weight of 338.19 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine is sourced from PubChem (CID 90998857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).