2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate

C13H18N2O5 — CID 78924558

IUPAC2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate
SMILESCc1cc(C(=O)OCCOC(C)C)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-8(2)19-4-5-20-13(16)10-6-9(3)7-11(12(10)14)15(17)18/h6-8H,4-5,14H2,1-3H3
InChIKeyRMPZCLPQGJFBQQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.07
Rot. Bonds6

About 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate

2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate (PubChem CID 78924558) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate
PubChem CID78924558
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate
SMILESCc1cc(C(=O)OCCOC(C)C)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-8(2)19-4-5-20-13(16)10-6-9(3)7-11(12(10)14)15(17)18/h6-8H,4-5,14H2,1-3H3
InChIKeyRMPZCLPQGJFBQQ-UHFFFAOYSA-N
XLogP2.07
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
hexyl 2-amino-5-methyl-3-nitrobenzoate
CID 81442663
1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 81443238
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
CID 106203038
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
2-amino-N-[2-(2-hydroxyethyl)-4-methylpentyl]-5-methyl-3-nitrobenzamide
CID 111662414
propan-2-yl 2-amino-3-bromo-5-methylbenzoate
CID 60835807
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-5-methyl-3-nitrobenzamide
CID 95288182
2,5-dimethyl-3-nitrobenzamide
CID 119008464
(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate?
The IUPAC name of 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate (CID 78924558) is 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate.
What is the SMILES notation for 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate?
The canonical SMILES for 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate is Cc1cc(C(=O)OCCOC(C)C)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate?
The InChIKey is RMPZCLPQGJFBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(2)19-4-5-20-13(16)10-6-9(3)7-11(12(10)14)15(17)18/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate?
2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate has a molecular weight of 282.30 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate is sourced from PubChem (CID 78924558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).