3-methoxybutyl 2-methyl-4-nitrobenzoate

C13H17NO5 — CID 71869298

IUPAC3-methoxybutyl 2-methyl-4-nitrobenzoate
SMILESCOC(C)CCOC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H17NO5/c1-9-8-11(14(16)17)4-5-12(9)13(15)19-7-6-10(2)18-3/h4-5,8,10H,6-7H2,1-3H3
InChIKeyRNPFVMBMCRNGQH-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.49
Rot. Bonds6

About 3-methoxybutyl 2-methyl-4-nitrobenzoate

3-methoxybutyl 2-methyl-4-nitrobenzoate (PubChem CID 71869298) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-methoxybutyl 2-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name3-methoxybutyl 2-methyl-4-nitrobenzoate
PubChem CID71869298
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-methoxybutyl 2-methyl-4-nitrobenzoate
SMILESCOC(C)CCOC(=O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C13H17NO5/c1-9-8-11(14(16)17)4-5-12(9)13(15)19-7-6-10(2)18-3/h4-5,8,10H,6-7H2,1-3H3
InChIKeyRNPFVMBMCRNGQH-UHFFFAOYSA-N
XLogP2.49
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-O-[(3S)-3-methoxybutyl] 2-O-[(3R)-3-methoxybutyl] benzene-1,2-dicarboxylate
CID 92537941
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
3-methylbutyl 3-nitrobenzoate
CID 14027693
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
1-methoxyethyl 2-amino-5-nitrobenzoate
CID 70628050
3-methylbutyl (9E)-9-hydroxyimino-2,7-dinitrofluorene-4-carboxylate
CID 6871370
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
2-(2-methylpropoxy)ethyl 2-fluoro-3-methyl-5-nitrobenzoate
CID 106450497

Frequently Asked Questions

What is the IUPAC name of 3-methoxybutyl 2-methyl-4-nitrobenzoate?
The IUPAC name of 3-methoxybutyl 2-methyl-4-nitrobenzoate (CID 71869298) is 3-methoxybutyl 2-methyl-4-nitrobenzoate.
What is the SMILES notation for 3-methoxybutyl 2-methyl-4-nitrobenzoate?
The canonical SMILES for 3-methoxybutyl 2-methyl-4-nitrobenzoate is COC(C)CCOC(=O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 3-methoxybutyl 2-methyl-4-nitrobenzoate?
The InChIKey is RNPFVMBMCRNGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-9-8-11(14(16)17)4-5-12(9)13(15)19-7-6-10(2)18-3/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 3-methoxybutyl 2-methyl-4-nitrobenzoate?
3-methoxybutyl 2-methyl-4-nitrobenzoate has a molecular weight of 267.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxybutyl 2-methyl-4-nitrobenzoate is sourced from PubChem (CID 71869298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).