methyl 2-(4-nitro-N-propan-2-ylanilino)acetate

C12H16N2O4 — CID 62006673

IUPACmethyl 2-(4-nitro-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C12H16N2O4/c1-9(2)13(8-12(15)18-3)10-4-6-11(7-5-10)14(16)17/h4-7,9H,8H2,1-3H3
InChIKeySSWADXOLYFNZJA-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.98
Rot. Bonds5

About methyl 2-(4-nitro-N-propan-2-ylanilino)acetate

methyl 2-(4-nitro-N-propan-2-ylanilino)acetate (PubChem CID 62006673) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 2-(4-nitro-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-nitro-N-propan-2-ylanilino)acetate
PubChem CID62006673
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 2-(4-nitro-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C12H16N2O4/c1-9(2)13(8-12(15)18-3)10-4-6-11(7-5-10)14(16)17/h4-7,9H,8H2,1-3H3
InChIKeySSWADXOLYFNZJA-UHFFFAOYSA-N
XLogP1.98
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.98
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

methyl 2-(N-(4-nitrophenyl)anilino)acetate
CID 54362794
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
methyl 2-[4-(ethylsulfamoyl)-N-propan-2-ylanilino]acetate
CID 62007235
4-methoxy-N-[(4-nitrophenyl)methyl]-N-propan-2-ylaniline
CID 154621314
methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
CID 55146227
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
methyl 2-[(2-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 61062540
2-(dimethylamino)-N-(4-nitrophenyl)-N-propan-2-ylacetamide
CID 23507202
methyl (3R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]pentanoate
CID 16732054
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141
methyl (3R,4R)-4-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoate
CID 16732339

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitro-N-propan-2-ylanilino)acetate?
The IUPAC name of methyl 2-(4-nitro-N-propan-2-ylanilino)acetate (CID 62006673) is methyl 2-(4-nitro-N-propan-2-ylanilino)acetate.
What is the SMILES notation for methyl 2-(4-nitro-N-propan-2-ylanilino)acetate?
The canonical SMILES for methyl 2-(4-nitro-N-propan-2-ylanilino)acetate is COC(=O)CN(c1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of methyl 2-(4-nitro-N-propan-2-ylanilino)acetate?
The InChIKey is SSWADXOLYFNZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9(2)13(8-12(15)18-3)10-4-6-11(7-5-10)14(16)17/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-(4-nitro-N-propan-2-ylanilino)acetate?
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate has a molecular weight of 252.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitro-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 62006673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).