methyl 3-amino-4-tert-butyl-5-nitrobenzoate

C12H16N2O4 — CID 4152950

IUPACmethyl 3-amino-4-tert-butyl-5-nitrobenzoate
SMILESCOC(=O)c1cc(N)c(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)10-8(13)5-7(11(15)18-4)6-9(10)14(16)17/h5-6H,13H2,1-4H3
InChIKeyCFKCLNSBUNWXLX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.26
Rot. Bonds2

About methyl 3-amino-4-tert-butyl-5-nitrobenzoate

methyl 3-amino-4-tert-butyl-5-nitrobenzoate (PubChem CID 4152950) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-amino-4-tert-butyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-tert-butyl-5-nitrobenzoate
PubChem CID4152950
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-amino-4-tert-butyl-5-nitrobenzoate
SMILESCOC(=O)c1cc(N)c(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)10-8(13)5-7(11(15)18-4)6-9(10)14(16)17/h5-6H,13H2,1-4H3
InChIKeyCFKCLNSBUNWXLX-UHFFFAOYSA-N
XLogP2.26
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 3-amino-5-methoxy-4-nitrobenzoate
CID 171030677
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-tert-butyl-5-nitrobenzoate?
The IUPAC name of methyl 3-amino-4-tert-butyl-5-nitrobenzoate (CID 4152950) is methyl 3-amino-4-tert-butyl-5-nitrobenzoate.
What is the SMILES notation for methyl 3-amino-4-tert-butyl-5-nitrobenzoate?
The canonical SMILES for methyl 3-amino-4-tert-butyl-5-nitrobenzoate is COC(=O)c1cc(N)c(C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-amino-4-tert-butyl-5-nitrobenzoate?
The InChIKey is CFKCLNSBUNWXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)10-8(13)5-7(11(15)18-4)6-9(10)14(16)17/h5-6H,13H2,1-4H3.
What are the key properties of methyl 3-amino-4-tert-butyl-5-nitrobenzoate?
methyl 3-amino-4-tert-butyl-5-nitrobenzoate has a molecular weight of 252.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-tert-butyl-5-nitrobenzoate is sourced from PubChem (CID 4152950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).