methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate

C12H13ClN2O5 — CID 125420435

IUPACmethyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(Cn2c(Cl)c([N+](=O)[O-])ccc2=O)CC1
InChIInChI=1S/C12H13ClN2O5/c1-20-10(17)6-12(4-5-12)7-14-9(16)3-2-8(11(14)13)15(18)19/h2-3H,4-7H2,1H3
InChIKeyPRNFJRACRMAKFT-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate

methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate (PubChem CID 125420435) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate
PubChem CID125420435
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Namemethyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(Cn2c(Cl)c([N+](=O)[O-])ccc2=O)CC1
InChIInChI=1S/C12H13ClN2O5/c1-20-10(17)6-12(4-5-12)7-14-9(16)3-2-8(11(14)13)15(18)19/h2-3H,4-7H2,1H3
InChIKeyPRNFJRACRMAKFT-UHFFFAOYSA-N
XLogP1.75
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate (CID 125420435) is methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate is COC(=O)CC1(Cn2c(Cl)c([N+](=O)[O-])ccc2=O)CC1.
What is the InChIKey of methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate?
The InChIKey is PRNFJRACRMAKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-20-10(17)6-12(4-5-12)7-14-9(16)3-2-8(11(14)13)15(18)19/h2-3H,4-7H2,1H3.
What are the key properties of methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate?
methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate has a molecular weight of 300.70 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-chloro-3-nitro-6-oxo-1-pyridinyl)methyl]cyclopropyl]acetate is sourced from PubChem (CID 125420435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).