methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate

C8H7ClN2O4 — CID 118878120

IUPACmethyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
SMILESCOC(=O)Cc1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H7ClN2O4/c1-15-8(12)3-7-6(9)2-5(4-10-7)11(13)14/h2,4H,3H2,1H3
InChIKeyMCCVTBVGSJFMAE-UHFFFAOYSA-N
MW230.61 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate

methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate (PubChem CID 118878120) has the molecular formula C8H7ClN2O4 and a molecular weight of 230.61 g/mol. Its IUPAC name is methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
PubChem CID118878120
Molecular FormulaC8H7ClN2O4
Molecular Weight230.61 g/mol
Exact Mass230.01
IUPAC Namemethyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate
SMILESCOC(=O)Cc1ncc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H7ClN2O4/c1-15-8(12)3-7-6(9)2-5(4-10-7)11(13)14/h2,4H,3H2,1H3
InChIKeyMCCVTBVGSJFMAE-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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Related Compounds

methyl 2-(5-hydroxy-3-nitro-2-pyridinyl)acetate
CID 133097183
methyl 2-[4-chloro-5-(difluoromethyl)-3-nitro-2-pyridinyl]acetate
CID 134670971
diethyl 2-(3-chloro-5-nitro-2-pyridinyl)propanedioate
CID 19010910
methyl 2-[4-chloro-3-(difluoromethyl)-5-nitro-2-pyridinyl]acetate
CID 134684486
methyl 4-(2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171895962
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 2-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]acetate
CID 114046355
methyl 2-[1-(3-chloro-5-nitro-2-pyridinyl)piperidin-2-yl]acetate
CID 103867369
propan-2-yl 2-[(3-chloro-5-nitro-2-pyridinyl)sulfanyl]acetate
CID 133353855
methyl 2-(2-bromo-6-chloro-4-nitrophenoxy)acetate
CID 91674415
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 2-(3,5-dichloro-2-nitrophenyl)acetate
CID 134890332

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate?
The IUPAC name of methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate (CID 118878120) is methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate.
What is the SMILES notation for methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate?
The canonical SMILES for methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate is COC(=O)Cc1ncc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate?
The InChIKey is MCCVTBVGSJFMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O4/c1-15-8(12)3-7-6(9)2-5(4-10-7)11(13)14/h2,4H,3H2,1H3.
What are the key properties of methyl 2-(3-chloro-5-nitro-2-pyridinyl)acetate?
methyl 2-(3-chloro-5-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-(3-chloro-5-nitro-2-pyridinyl)acetate is sourced from PubChem (CID 118878120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).