methyl 3-nitro-2-(2-oxopropoxy)benzoate

C11H11NO6 — CID 67071913

IUPACmethyl 3-nitro-2-(2-oxopropoxy)benzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1OCC(C)=O
InChIInChI=1S/C11H11NO6/c1-7(13)6-18-10-8(11(14)17-2)4-3-5-9(10)12(15)16/h3-5H,6H2,1-2H3
InChIKeyKMKLESJHNUGXTN-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.35
Rot. Bonds5

About methyl 3-nitro-2-(2-oxopropoxy)benzoate

methyl 3-nitro-2-(2-oxopropoxy)benzoate (PubChem CID 67071913) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is methyl 3-nitro-2-(2-oxopropoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-2-(2-oxopropoxy)benzoate
PubChem CID67071913
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-nitro-2-(2-oxopropoxy)benzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1OCC(C)=O
InChIInChI=1S/C11H11NO6/c1-7(13)6-18-10-8(11(14)17-2)4-3-5-9(10)12(15)16/h3-5H,6H2,1-2H3
InChIKeyKMKLESJHNUGXTN-UHFFFAOYSA-N
XLogP1.35
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.35
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

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1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
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methyl 2-(2-ethoxy-2-oxoacetyl)-3-nitrobenzoate
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methyl 2-(2-nitrobenzoyl)benzoate
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CID 173336466
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
methyl 2-benzoyl-3-nitrobenzoate
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methyl 2-(1-amino-2-hydroxyethyl)-3-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-2-(2-oxopropoxy)benzoate?
The IUPAC name of methyl 3-nitro-2-(2-oxopropoxy)benzoate (CID 67071913) is methyl 3-nitro-2-(2-oxopropoxy)benzoate.
What is the SMILES notation for methyl 3-nitro-2-(2-oxopropoxy)benzoate?
The canonical SMILES for methyl 3-nitro-2-(2-oxopropoxy)benzoate is COC(=O)c1cccc([N+](=O)[O-])c1OCC(C)=O.
What is the InChIKey of methyl 3-nitro-2-(2-oxopropoxy)benzoate?
The InChIKey is KMKLESJHNUGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-7(13)6-18-10-8(11(14)17-2)4-3-5-9(10)12(15)16/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-nitro-2-(2-oxopropoxy)benzoate?
methyl 3-nitro-2-(2-oxopropoxy)benzoate has a molecular weight of 253.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-2-(2-oxopropoxy)benzoate is sourced from PubChem (CID 67071913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).