methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate

C13H18N2O4 — CID 55146227

IUPACmethyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1cccc([N+](=O)[O-])c1C)C(C)C
InChIInChI=1S/C13H18N2O4/c1-9(2)14(8-13(16)19-4)11-6-5-7-12(10(11)3)15(17)18/h5-7,9H,8H2,1-4H3
InChIKeyJLHDDDTVWZOQCM-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate

methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate (PubChem CID 55146227) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
PubChem CID55146227
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1cccc([N+](=O)[O-])c1C)C(C)C
InChIInChI=1S/C13H18N2O4/c1-9(2)14(8-13(16)19-4)11-6-5-7-12(10(11)3)15(17)18/h5-7,9H,8H2,1-4H3
InChIKeyJLHDDDTVWZOQCM-UHFFFAOYSA-N
XLogP2.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.29
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

2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2-(4-nitro-N-propan-2-ylanilino)acetate
CID 62006673
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
CID 63077643
methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate
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methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
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ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
CID 104720161
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
methyl 2-[2-(methylsulfamoyl)-N-propan-2-ylanilino]acetate
CID 62004595
methyl 2-(N-acetyl-2-cyano-3-nitroanilino)acetate
CID 129111158
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate?
The IUPAC name of methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate (CID 55146227) is methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate.
What is the SMILES notation for methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate?
The canonical SMILES for methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate is COC(=O)CN(c1cccc([N+](=O)[O-])c1C)C(C)C.
What is the InChIKey of methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate?
The InChIKey is JLHDDDTVWZOQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)14(8-13(16)19-4)11-6-5-7-12(10(11)3)15(17)18/h5-7,9H,8H2,1-4H3.
What are the key properties of methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate?
methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate has a molecular weight of 266.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 55146227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).