(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine

C13H18ClN3O2 — CID 87286513

IUPAC(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine
SMILESCC(C)CN/C(=C/[N+](=O)[O-])C(C)c1ccc(Cl)nc1
InChIInChI=1S/C13H18ClN3O2/c1-9(2)6-15-12(8-17(18)19)10(3)11-4-5-13(14)16-7-11/h4-5,7-10,15H,6H2,1-3H3/b12-8+
InChIKeyXPHCFKOEJGNOCP-XYOKQWHBSA-N
MW283.76 g/mol
LogP3.20
Rot. Bonds6

About (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine

(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine (PubChem CID 87286513) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine.

Molecular Properties

Compound Name(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine
PubChem CID87286513
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine
SMILESCC(C)CN/C(=C/[N+](=O)[O-])C(C)c1ccc(Cl)nc1
InChIInChI=1S/C13H18ClN3O2/c1-9(2)6-15-12(8-17(18)19)10(3)11-4-5-13(14)16-7-11/h4-5,7-10,15H,6H2,1-3H3/b12-8+
InChIKeyXPHCFKOEJGNOCP-XYOKQWHBSA-N
XLogP3.20
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-fluoro-N-methyl-1-nitroprop-1-en-2-amine
CID 87286514
3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90898568
N-[1-(6-chloro-3-pyridinyl)ethyl]-N'-methyl-1-nitroethene-1,2-diamine
CID 173313981
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
3-(6-chloro-3-pyridinyl)butan-2-one
CID 59396961
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
2-[(6-chloro-3-pyridinyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 49244592
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
N-(3-chlorophenyl)-3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90998857
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
CID 15477293

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine?
The IUPAC name of (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine (CID 87286513) is (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine.
What is the SMILES notation for (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine?
The canonical SMILES for (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine is CC(C)CN/C(=C/[N+](=O)[O-])C(C)c1ccc(Cl)nc1.
What is the InChIKey of (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine?
The InChIKey is XPHCFKOEJGNOCP-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9(2)6-15-12(8-17(18)19)10(3)11-4-5-13(14)16-7-11/h4-5,7-10,15H,6H2,1-3H3/b12-8+.
What are the key properties of (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine?
(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine has a molecular weight of 283.76 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine is sourced from PubChem (CID 87286513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).