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

C9H10ClN3O2 — CID 90898568

IUPAC3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
SMILES[H]/N=C(\C[N+](=O)[O-])C(C)c1ccc(Cl)nc1
InChIInChI=1S/C9H10ClN3O2/c1-6(8(11)5-13(14)15)7-2-3-9(10)12-4-7/h2-4,6,11H,5H2,1H3/b11-8+
InChIKeyMKZGGYAHXDZZRA-DHZHZOJOSA-N
MW227.65 g/mol
LogP2.13
Rot. Bonds4

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

3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine (PubChem CID 90898568) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
PubChem CID90898568
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
SMILES[H]/N=C(\C[N+](=O)[O-])C(C)c1ccc(Cl)nc1
InChIInChI=1S/C9H10ClN3O2/c1-6(8(11)5-13(14)15)7-2-3-9(10)12-4-7/h2-4,6,11H,5H2,1H3/b11-8+
InChIKeyMKZGGYAHXDZZRA-DHZHZOJOSA-N
XLogP2.13
TPSA79.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90998857
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
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
N-[2-(6-chloro-3-pyridinyl)propyl-methyl-oxo-λ6-sulfanylidene]nitramide
CID 45111922
N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine
CID 173313981
1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
CID 91379338
3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide
CID 90755673
2-(6-chloro-3-pyridinyl)-1-pyrimidin-2-ylbutan-1-imine
CID 174538934
(2R)-2-[(1S)-1-(6-chloro-3-pyridinyl)ethyl]hex-5-ynoic acid
CID 88542689
2-chloro-5-nitropyridine;nitrous acid
CID 118129772
N-[[1-(6-chloro-3-pyridinyl)ethylamino]-methyl-oxo-λ6-sulfanylidene]nitramide
CID 44555950

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine (CID 90898568) is 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine is [H]/N=C(\C[N+](=O)[O-])C(C)c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine?
The InChIKey is MKZGGYAHXDZZRA-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H10ClN3O2/c1-6(8(11)5-13(14)15)7-2-3-9(10)12-4-7/h2-4,6,11H,5H2,1H3/b11-8+.
What are the key properties of 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine?
3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine has a molecular weight of 227.65 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine is sourced from PubChem (CID 90898568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).