methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate

C17H16N2O6 — CID 16797635

IUPACmethyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c1-24-17(21)12-6-8-13(9-7-12)25-16(20)10-11-18-14-4-2-3-5-15(14)19(22)23/h2-9,18H,10-11H2,1H3
InChIKeyPGWQGTDJFYPDPD-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.79
Rot. Bonds7

About methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate

methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate (PubChem CID 16797635) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate
PubChem CID16797635
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate
SMILESCOC(=O)c1ccc(OC(=O)CCNc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O6/c1-24-17(21)12-6-8-13(9-7-12)25-16(20)10-11-18-14-4-2-3-5-15(14)19(22)23/h2-9,18H,10-11H2,1H3
InChIKeyPGWQGTDJFYPDPD-UHFFFAOYSA-N
XLogP2.79
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-cyanophenyl)phenyl] 3-(2-nitroanilino)propanoate
CID 16621087
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
dimethyl 5-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyloxy]benzene-1,3-dicarboxylate
CID 55405642
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
methyl 4-[(2-nitrophenyl)methoxy]benzoate
CID 26218557
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(2-nitroanilino)propanoate
CID 55518148
3,5-dimethoxy-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278183
4-(4-ethoxyphenyl)-N-[2-(2-nitroanilino)ethyl]-4-oxobutanamide
CID 26420439
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate?
The IUPAC name of methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate (CID 16797635) is methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate.
What is the SMILES notation for methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate?
The canonical SMILES for methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate is COC(=O)c1ccc(OC(=O)CCNc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate?
The InChIKey is PGWQGTDJFYPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-24-17(21)12-6-8-13(9-7-12)25-16(20)10-11-18-14-4-2-3-5-15(14)19(22)23/h2-9,18H,10-11H2,1H3.
What are the key properties of methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate?
methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate has a molecular weight of 344.32 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate is sourced from PubChem (CID 16797635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).