methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate

C8H7ClN2O4 — CID 133097720

IUPACmethyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(Cl)cc([N+](=O)[O-])n1
InChIInChI=1S/C8H7ClN2O4/c1-15-8(12)4-6-2-5(9)3-7(10-6)11(13)14/h2-3H,4H2,1H3
InChIKeyZQMJAUBMKHDENP-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate

methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate (PubChem CID 133097720) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate
PubChem CID133097720
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Namemethyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate
SMILESCOC(=O)Cc1cc(Cl)cc([N+](=O)[O-])n1
InChIInChI=1S/C8H7ClN2O4/c1-15-8(12)4-6-2-5(9)3-7(10-6)11(13)14/h2-3H,4H2,1H3
InChIKeyZQMJAUBMKHDENP-UHFFFAOYSA-N
XLogP1.36
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.61
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate?
The IUPAC name of methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate (CID 133097720) is methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate?
The canonical SMILES for methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate is COC(=O)Cc1cc(Cl)cc([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate?
The InChIKey is ZQMJAUBMKHDENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c1-15-8(12)4-6-2-5(9)3-7(10-6)11(13)14/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate?
methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate has a molecular weight of 230.61 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-6-nitro-2-pyridinyl)acetate is sourced from PubChem (CID 133097720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).