1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate

C12H16N2O5 — CID 81443238

IUPAC1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
SMILESCOCC(C)OC(=O)c1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16N2O5/c1-7-4-9(11(13)10(5-7)14(16)17)12(15)19-8(2)6-18-3/h4-5,8H,6,13H2,1-3H3
InChIKeyZKSOWAHKAXWYEJ-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.68
Rot. Bonds5

About 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate

1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate (PubChem CID 81443238) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
PubChem CID81443238
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
SMILESCOCC(C)OC(=O)c1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16N2O5/c1-7-4-9(11(13)10(5-7)14(16)17)12(15)19-8(2)6-18-3/h4-5,8H,6,13H2,1-3H3
InChIKeyZKSOWAHKAXWYEJ-UHFFFAOYSA-N
XLogP1.68
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate
CID 78924558
hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
CID 106203038
butan-2-yl 2-amino-3,5-dimethylbenzoate
CID 63112676
propan-2-yl 2-amino-3-(2-methoxyethoxy)-5-methylbenzoate
CID 60856722
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
2,5-dimethyl-3-nitrobenzamide
CID 119008464
2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
CID 111662414
2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride
CID 120887834
methyl 3-amino-2-bromo-4-methyl-5-nitrobenzoate
CID 154623704

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate?
The IUPAC name of 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate (CID 81443238) is 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate?
The canonical SMILES for 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate is COCC(C)OC(=O)c1cc(C)cc([N+](=O)[O-])c1N.
What is the InChIKey of 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate?
The InChIKey is ZKSOWAHKAXWYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-7-4-9(11(13)10(5-7)14(16)17)12(15)19-8(2)6-18-3/h4-5,8H,6,13H2,1-3H3.
What are the key properties of 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate?
1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate has a molecular weight of 268.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate is sourced from PubChem (CID 81443238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).