propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate

C13H15FN2O5 — CID 156771018

IUPACpropyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate
SMILESCCCOC(=O)CN(C)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O5/c1-3-6-21-12(17)8-15(2)13(18)10-7-9(14)4-5-11(10)16(19)20/h4-5,7H,3,6,8H2,1-2H3
InChIKeyMKVCWXRKPCXDHO-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.76
Rot. Bonds6

About propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate

propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate (PubChem CID 156771018) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Namepropyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate
PubChem CID156771018
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Namepropyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate
SMILESCCCOC(=O)CN(C)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O5/c1-3-6-21-12(17)8-15(2)13(18)10-7-9(14)4-5-11(10)16(19)20/h4-5,7H,3,6,8H2,1-2H3
InChIKeyMKVCWXRKPCXDHO-UHFFFAOYSA-N
XLogP1.76
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.76
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

propyl 2-[(2-fluorobenzoyl)-methylamino]acetate
CID 91711904
N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119659936
N-(1-bromopropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 104556228
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 113476624
N-butan-2-yl-N-butyl-5-fluoro-2-nitrobenzamide
CID 61051050
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
CID 62378358
5-fluoro-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 60876600
propyl 2-[(2,6-difluorobenzoyl)-methylamino]acetate
CID 91717480
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate?
The IUPAC name of propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate (CID 156771018) is propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate.
What is the SMILES notation for propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate?
The canonical SMILES for propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate is CCCOC(=O)CN(C)C(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate?
The InChIKey is MKVCWXRKPCXDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-3-6-21-12(17)8-15(2)13(18)10-7-9(14)4-5-11(10)16(19)20/h4-5,7H,3,6,8H2,1-2H3.
What are the key properties of propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate?
propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate has a molecular weight of 298.27 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(5-fluoro-2-nitrobenzoyl)-methylamino]acetate is sourced from PubChem (CID 156771018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).