methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate

C14H11ClN2O5 — CID 75519039

IUPACmethyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Cn2cccc([N+](=O)[O-])c2=O)c1
InChIInChI=1S/C14H11ClN2O5/c1-22-14(19)9-4-5-11(15)10(7-9)8-16-6-2-3-12(13(16)18)17(20)21/h2-7H,8H2,1H3
InChIKeyQBJCWIAAQROOOH-UHFFFAOYSA-N
MW322.70 g/mol
LogP2.24
Rot. Bonds4

About methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate

methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate (PubChem CID 75519039) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
PubChem CID75519039
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Namemethyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Cn2cccc([N+](=O)[O-])c2=O)c1
InChIInChI=1S/C14H11ClN2O5/c1-22-14(19)9-4-5-11(15)10(7-9)8-16-6-2-3-12(13(16)18)17(20)21/h2-7H,8H2,1H3
InChIKeyQBJCWIAAQROOOH-UHFFFAOYSA-N
XLogP2.24
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
CID 62101627
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
methyl 3-methyl-5-[(3-nitro-2-oxo-1-pyridinyl)methyl]furan-2-carboxylate
CID 71976905
5-methyl-4-[(3-nitro-2-oxo-1-pyridinyl)methyl]thiophene-2-carbohydrazide
CID 80733848
methyl 4-chloro-3-[(4-ethyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 91660283
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003341
methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549620
methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 120844686
methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77101395

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate (CID 75519039) is methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate is COC(=O)c1ccc(Cl)c(Cn2cccc([N+](=O)[O-])c2=O)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
The InChIKey is QBJCWIAAQROOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5/c1-22-14(19)9-4-5-11(15)10(7-9)8-16-6-2-3-12(13(16)18)17(20)21/h2-7H,8H2,1H3.
What are the key properties of methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate?
methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate has a molecular weight of 322.70 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3-nitro-2-oxo-1-pyridinyl)methyl]benzoate is sourced from PubChem (CID 75519039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).