2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine

C9H8Cl2N2O2 — CID 170499473

IUPAC2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
SMILESO=[N+]([O-])c1cnc(Cl)c(C=CCCCl)c1
InChIInChI=1S/C9H8Cl2N2O2/c10-4-2-1-3-7-5-8(13(14)15)6-12-9(7)11/h1,3,5-6H,2,4H2
InChIKeyORDDJQBDHYZYKX-UHFFFAOYSA-N
MW247.08 g/mol
LogP3.29
Rot. Bonds4

About 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine

2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine (PubChem CID 170499473) has the molecular formula C9H8Cl2N2O2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine.

Molecular Properties

Compound Name2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
PubChem CID170499473
Molecular FormulaC9H8Cl2N2O2
Molecular Weight247.08 g/mol
Exact Mass246.00
IUPAC Name2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
SMILESO=[N+]([O-])c1cnc(Cl)c(C=CCCCl)c1
InChIInChI=1S/C9H8Cl2N2O2/c10-4-2-1-3-7-5-8(13(14)15)6-12-9(7)11/h1,3,5-6H,2,4H2
InChIKeyORDDJQBDHYZYKX-UHFFFAOYSA-N
XLogP3.29
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

2-chloro-5-nitropyridine-3-carbaldehyde
CID 88905670
2-chloro-3-(chloromethyl)-5-nitropyridine
CID 172831789
3-(4-chlorobut-1-enyl)-5-nitro-1H-pyridin-2-one
CID 170499502
3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine
CID 169477652
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
2-chloro-3-ethyl-5-nitropyridine
CID 86657225
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492597
2-(4-chlorobut-1-enyl)-5-nitro-1,3-thiazole
CID 170498813
2-chloro-5-nitro-3-(trichloromethyl)pyridine
CID 135050314
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469901
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
CID 170499722
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine?
The IUPAC name of 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine (CID 170499473) is 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine.
What is the SMILES notation for 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine?
The canonical SMILES for 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine is O=[N+]([O-])c1cnc(Cl)c(C=CCCCl)c1.
What is the InChIKey of 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine?
The InChIKey is ORDDJQBDHYZYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O2/c10-4-2-1-3-7-5-8(13(14)15)6-12-9(7)11/h1,3,5-6H,2,4H2.
What are the key properties of 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine?
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine has a molecular weight of 247.08 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine is sourced from PubChem (CID 170499473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).