2-chloro-5-nitro-1-propan-2-yl-2H-pyridine

C8H11ClN2O2 — CID 141406580

IUPAC2-chloro-5-nitro-1-propan-2-yl-2H-pyridine
SMILESCC(C)N1C=C([N+](=O)[O-])C=CC1Cl
InChIInChI=1S/C8H11ClN2O2/c1-6(2)10-5-7(11(12)13)3-4-8(10)9/h3-6,8H,1-2H3
InChIKeyWCEWGNMTZCSDDX-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.95
Rot. Bonds2

About 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine

2-chloro-5-nitro-1-propan-2-yl-2H-pyridine (PubChem CID 141406580) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine.

Molecular Properties

Compound Name2-chloro-5-nitro-1-propan-2-yl-2H-pyridine
PubChem CID141406580
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name2-chloro-5-nitro-1-propan-2-yl-2H-pyridine
SMILESCC(C)N1C=C([N+](=O)[O-])C=CC1Cl
InChIInChI=1S/C8H11ClN2O2/c1-6(2)10-5-7(11(12)13)3-4-8(10)9/h3-6,8H,1-2H3
InChIKeyWCEWGNMTZCSDDX-UHFFFAOYSA-N
XLogP1.95
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine?
The IUPAC name of 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine (CID 141406580) is 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine.
What is the SMILES notation for 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine?
The canonical SMILES for 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine is CC(C)N1C=C([N+](=O)[O-])C=CC1Cl.
What is the InChIKey of 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine?
The InChIKey is WCEWGNMTZCSDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-6(2)10-5-7(11(12)13)3-4-8(10)9/h3-6,8H,1-2H3.
What are the key properties of 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine?
2-chloro-5-nitro-1-propan-2-yl-2H-pyridine has a molecular weight of 202.64 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-1-propan-2-yl-2H-pyridine is sourced from PubChem (CID 141406580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).