methyl 4-acetamido-2-butoxy-5-nitrobenzoate

C14H18N2O6 — CID 44576510

IUPACmethyl 4-acetamido-2-butoxy-5-nitrobenzoate
SMILESCCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C14H18N2O6/c1-4-5-6-22-13-8-11(15-9(2)17)12(16(19)20)7-10(13)14(18)21-3/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyUXIKKIPJILAONX-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.52
Rot. Bonds7

About methyl 4-acetamido-2-butoxy-5-nitrobenzoate

methyl 4-acetamido-2-butoxy-5-nitrobenzoate (PubChem CID 44576510) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-acetamido-2-butoxy-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-acetamido-2-butoxy-5-nitrobenzoate
PubChem CID44576510
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Namemethyl 4-acetamido-2-butoxy-5-nitrobenzoate
SMILESCCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC
InChIInChI=1S/C14H18N2O6/c1-4-5-6-22-13-8-11(15-9(2)17)12(16(19)20)7-10(13)14(18)21-3/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyUXIKKIPJILAONX-UHFFFAOYSA-N
XLogP2.52
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-acetamido-2-butoxy-5-nitrobenzoate?
The IUPAC name of methyl 4-acetamido-2-butoxy-5-nitrobenzoate (CID 44576510) is methyl 4-acetamido-2-butoxy-5-nitrobenzoate.
What is the SMILES notation for methyl 4-acetamido-2-butoxy-5-nitrobenzoate?
The canonical SMILES for methyl 4-acetamido-2-butoxy-5-nitrobenzoate is CCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC.
What is the InChIKey of methyl 4-acetamido-2-butoxy-5-nitrobenzoate?
The InChIKey is UXIKKIPJILAONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-4-5-6-22-13-8-11(15-9(2)17)12(16(19)20)7-10(13)14(18)21-3/h7-8H,4-6H2,1-3H3,(H,15,17).
What are the key properties of methyl 4-acetamido-2-butoxy-5-nitrobenzoate?
methyl 4-acetamido-2-butoxy-5-nitrobenzoate has a molecular weight of 310.31 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2-butoxy-5-nitrobenzoate is sourced from PubChem (CID 44576510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).