3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine

C9H9ClN2O2 — CID 169477652

IUPAC3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine
SMILESCc1ncc([N+](=O)[O-])cc1C=CCCl
InChIInChI=1S/C9H9ClN2O2/c1-7-8(3-2-4-10)5-9(6-11-7)12(13)14/h2-3,5-6H,4H2,1H3
InChIKeyWTWNWDFGOSLKPO-UHFFFAOYSA-N
MW212.64 g/mol
LogP2.55
Rot. Bonds3

About 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine

3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine (PubChem CID 169477652) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine.

Molecular Properties

Compound Name3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine
PubChem CID169477652
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine
SMILESCc1ncc([N+](=O)[O-])cc1C=CCCl
InChIInChI=1S/C9H9ClN2O2/c1-7-8(3-2-4-10)5-9(6-11-7)12(13)14/h2-3,5-6H,4H2,1H3
InChIKeyWTWNWDFGOSLKPO-UHFFFAOYSA-N
XLogP2.55
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800037
2-chloro-3-(4-chlorobut-1-enyl)-5-nitropyridine
CID 170499473
2-(3-chloroprop-1-enyl)-1-fluoro-4-nitrobenzene
CID 169477708
2-chloro-5-nitropyridine-3-carbaldehyde
CID 88905670
4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800303
4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800160
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
N-[3-(2-methoxy-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169466073
3-(3-azidoprop-1-enyl)-5-nitropyridin-2-amine
CID 169462185
2-chloro-3-ethyl-5-nitropyridine
CID 86657225
3-chloro-5-nitropyridine-2-carbaldehyde
CID 19010906
2-chloro-3-(chloromethyl)-5-nitropyridine
CID 172831789

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine?
The IUPAC name of 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine (CID 169477652) is 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine.
What is the SMILES notation for 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine?
The canonical SMILES for 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine is Cc1ncc([N+](=O)[O-])cc1C=CCCl.
What is the InChIKey of 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine?
The InChIKey is WTWNWDFGOSLKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c1-7-8(3-2-4-10)5-9(6-11-7)12(13)14/h2-3,5-6H,4H2,1H3.
What are the key properties of 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine?
3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine has a molecular weight of 212.64 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-1-enyl)-2-methyl-5-nitropyridine is sourced from PubChem (CID 169477652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).