1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine

C10H12ClN3O2 — CID 91379338

IUPAC1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
SMILESCC/N=C(/Cc1ccc(Cl)nc1)C[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O2/c1-2-12-9(7-14(15)16)5-8-3-4-10(11)13-6-8/h3-4,6H,2,5,7H2,1H3/b12-9-
InChIKeyFITREEBUNNNFEQ-XFXZXTDPSA-N
MW241.68 g/mol
LogP2.02
Rot. Bonds5

About 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine

1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine (PubChem CID 91379338) has the molecular formula C10H12ClN3O2 and a molecular weight of 241.68 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
PubChem CID91379338
Molecular FormulaC10H12ClN3O2
Molecular Weight241.68 g/mol
Exact Mass241.06
IUPAC Name1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
SMILESCC/N=C(/Cc1ccc(Cl)nc1)C[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O2/c1-2-12-9(7-14(15)16)5-8-3-4-10(11)13-6-8/h3-4,6H,2,5,7H2,1H3/b12-9-
InChIKeyFITREEBUNNNFEQ-XFXZXTDPSA-N
XLogP2.02
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.68
LogP ≤ 52.02
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

N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide
CID 54282921
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
CID 57013624
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine
CID 57245068
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
3-(6-chloro-3-pyridinyl)-1-nitrobutan-2-imine
CID 90898568
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
CID 135827987
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine (CID 91379338) is 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine is CC/N=C(/Cc1ccc(Cl)nc1)C[N+](=O)[O-].
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine?
The InChIKey is FITREEBUNNNFEQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C10H12ClN3O2/c1-2-12-9(7-14(15)16)5-8-3-4-10(11)13-6-8/h3-4,6H,2,5,7H2,1H3/b12-9-.
What are the key properties of 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine?
1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine has a molecular weight of 241.68 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine is sourced from PubChem (CID 91379338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).