N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine

C13H20ClN3O3 — CID 115505475

IUPACN-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(CCOc1nc(Cl)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H20ClN3O3/c1-9(2)16(10(3)4)7-8-20-13-11(17(18)19)5-6-12(14)15-13/h5-6,9-10H,7-8H2,1-4H3
InChIKeyZVQOXAVSYNBICD-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.14
Rot. Bonds7

About N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine

N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 115505475) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
PubChem CID115505475
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC NameN-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(CCOc1nc(Cl)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H20ClN3O3/c1-9(2)16(10(3)4)7-8-20-13-11(17(18)19)5-6-12(14)15-13/h5-6,9-10H,7-8H2,1-4H3
InChIKeyZVQOXAVSYNBICD-UHFFFAOYSA-N
XLogP3.14
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.14
H-Bond Donors ≤ 50
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

6-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-nitropyridine
CID 104561286
2-but-3-enoxy-6-chloro-3-nitropyridine
CID 43152639
6-chloro-3-nitro-2-(2-phenoxyethoxy)pyridine
CID 43330207
6-chloro-2-[(4-methoxyphenyl)methoxy]-3-nitropyridine
CID 43330217
6-chloro-3-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 43152615
3-[2-[di(propan-2-yl)amino]ethoxy]-4-nitroaniline
CID 18672688
6-[2-(diethylamino)ethoxy]-5-nitropyridin-2-amine
CID 80871108
[1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate
CID 175510540
2-[(3-bromophenyl)methoxy]-6-chloro-3-nitropyridine
CID 82823985
6-chloro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-nitropyridine
CID 43330226
6-chloro-3-nitro-2-propan-2-ylpyridine
CID 79079026
6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine
CID 54090873

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine (CID 115505475) is N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine is CC(C)N(CCOc1nc(Cl)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is ZVQOXAVSYNBICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-9(2)16(10(3)4)7-8-20-13-11(17(18)19)5-6-12(14)15-13/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine?
N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 301.77 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 115505475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).