2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine

C7H9ClN2O3 — CID 155413421

IUPAC2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine
SMILESCOC1=CC(C)(Cl)NC=C1[N+](=O)[O-]
InChIInChI=1S/C7H9ClN2O3/c1-7(8)3-6(13-2)5(4-9-7)10(11)12/h3-4,9H,1-2H3
InChIKeyDDSAYXZPLSPVFA-UHFFFAOYSA-N
MW204.61 g/mol
LogP1.19
Rot. Bonds2

About 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine

2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine (PubChem CID 155413421) has the molecular formula C7H9ClN2O3 and a molecular weight of 204.61 g/mol. Its IUPAC name is 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine.

Molecular Properties

Compound Name2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine
PubChem CID155413421
Molecular FormulaC7H9ClN2O3
Molecular Weight204.61 g/mol
Exact Mass204.03
IUPAC Name2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine
SMILESCOC1=CC(C)(Cl)NC=C1[N+](=O)[O-]
InChIInChI=1S/C7H9ClN2O3/c1-7(8)3-6(13-2)5(4-9-7)10(11)12/h3-4,9H,1-2H3
InChIKeyDDSAYXZPLSPVFA-UHFFFAOYSA-N
XLogP1.19
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine?
The IUPAC name of 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine (CID 155413421) is 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine.
What is the SMILES notation for 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine?
The canonical SMILES for 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine is COC1=CC(C)(Cl)NC=C1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine?
The InChIKey is DDSAYXZPLSPVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O3/c1-7(8)3-6(13-2)5(4-9-7)10(11)12/h3-4,9H,1-2H3.
What are the key properties of 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine?
2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine has a molecular weight of 204.61 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-2-methyl-5-nitro-1H-pyridine is sourced from PubChem (CID 155413421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).