2-but-3-enoxy-6-chloro-3-nitropyridine

C9H9ClN2O3 — CID 43152639

IUPAC2-but-3-enoxy-6-chloro-3-nitropyridine
SMILESC=CCCOc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c1-2-3-6-15-9-7(12(13)14)4-5-8(10)11-9/h2,4-5H,1,3,6H2
InChIKeyIBUMEWHSIWRQJW-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.60
Rot. Bonds5

About 2-but-3-enoxy-6-chloro-3-nitropyridine

2-but-3-enoxy-6-chloro-3-nitropyridine (PubChem CID 43152639) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 2-but-3-enoxy-6-chloro-3-nitropyridine.

Molecular Properties

Compound Name2-but-3-enoxy-6-chloro-3-nitropyridine
PubChem CID43152639
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name2-but-3-enoxy-6-chloro-3-nitropyridine
SMILESC=CCCOc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c1-2-3-6-15-9-7(12(13)14)4-5-8(10)11-9/h2,4-5H,1,3,6H2
InChIKeyIBUMEWHSIWRQJW-UHFFFAOYSA-N
XLogP2.60
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-but-3-enoxy-5-nitropyridin-2-amine
CID 80862118
6-chloro-3-nitro-2-(2-phenoxyethoxy)pyridine
CID 43330207
6-but-3-enoxy-N-ethyl-5-nitropyridin-2-amine
CID 80861167
6-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-nitropyridine
CID 104561286
N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 115505475
6-chloro-3-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 43152615
N-but-3-enyl-6-chloro-3-nitropyridin-2-amine
CID 106196186
6-chloro-2-[(4-methoxyphenyl)methoxy]-3-nitropyridine
CID 43330217
[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
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-6-chloro-3-nitropyridine?
The IUPAC name of 2-but-3-enoxy-6-chloro-3-nitropyridine (CID 43152639) is 2-but-3-enoxy-6-chloro-3-nitropyridine.
What is the SMILES notation for 2-but-3-enoxy-6-chloro-3-nitropyridine?
The canonical SMILES for 2-but-3-enoxy-6-chloro-3-nitropyridine is C=CCCOc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-but-3-enoxy-6-chloro-3-nitropyridine?
The InChIKey is IBUMEWHSIWRQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-2-3-6-15-9-7(12(13)14)4-5-8(10)11-9/h2,4-5H,1,3,6H2.
What are the key properties of 2-but-3-enoxy-6-chloro-3-nitropyridine?
2-but-3-enoxy-6-chloro-3-nitropyridine has a molecular weight of 228.63 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-6-chloro-3-nitropyridine is sourced from PubChem (CID 43152639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).