methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate

C11H12N2O6 — CID 177325757

IUPACmethyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(OCCC(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-18-11(15)8-6-7(19-5-4-10(12)14)2-3-9(8)13(16)17/h2-3,6H,4-5H2,1H3,(H2,12,14)
InChIKeyKFCOAQJTBNNAAC-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.64
Rot. Bonds6

About methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate

methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate (PubChem CID 177325757) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
PubChem CID177325757
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Namemethyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
SMILESCOC(=O)c1cc(OCCC(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-18-11(15)8-6-7(19-5-4-10(12)14)2-3-9(8)13(16)17/h2-3,6H,4-5H2,1H3,(H2,12,14)
InChIKeyKFCOAQJTBNNAAC-UHFFFAOYSA-N
XLogP0.64
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate?
The IUPAC name of methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate (CID 177325757) is methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate.
What is the SMILES notation for methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate?
The canonical SMILES for methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate is COC(=O)c1cc(OCCC(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate?
The InChIKey is KFCOAQJTBNNAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-18-11(15)8-6-7(19-5-4-10(12)14)2-3-9(8)13(16)17/h2-3,6H,4-5H2,1H3,(H2,12,14).
What are the key properties of methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate?
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate has a molecular weight of 268.23 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate is sourced from PubChem (CID 177325757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).