propyl 2-(2-nitroanilino)acetate

C11H14N2O4 — CID 175410298

IUPACpropyl 2-(2-nitroanilino)acetate
SMILESCCCOC(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-2-7-17-11(14)8-12-9-5-3-4-6-10(9)13(15)16/h3-6,12H,2,7-8H2,1H3
InChIKeyFUHYWJQWIYUFAX-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.96
Rot. Bonds6

About propyl 2-(2-nitroanilino)acetate

propyl 2-(2-nitroanilino)acetate (PubChem CID 175410298) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is propyl 2-(2-nitroanilino)acetate.

Molecular Properties

Compound Namepropyl 2-(2-nitroanilino)acetate
PubChem CID175410298
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namepropyl 2-(2-nitroanilino)acetate
SMILESCCCOC(=O)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-2-7-17-11(14)8-12-9-5-3-4-6-10(9)13(15)16/h3-6,12H,2,7-8H2,1H3
InChIKeyFUHYWJQWIYUFAX-UHFFFAOYSA-N
XLogP1.96
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
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 N-(2-nitroanilino)carbamate
CID 68978781
2-(2-nitroanilino)-N-propylacetamide
CID 43398638
1-(2-nitrophenyl)-3-propoxyurea
CID 5118634
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
N-(2-aminoethyl)-2-(2-nitroanilino)acetamide
CID 119384296
N-(1-hydroxy-2-methylpropan-2-yl)-2-(2-nitroanilino)acetamide
CID 110000865
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
(4-chloro-2-methylphenyl) 2-(2-nitroanilino)acetate
CID 56799793
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate
CID 101334137
2-(2-nitroanilino)-N-prop-2-ynylacetamide
CID 47401063
N-[2-(ethylamino)ethyl]-2-(2-nitroanilino)acetamide;hydrochloride
CID 119507792
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633

Frequently Asked Questions

What is the IUPAC name of propyl 2-(2-nitroanilino)acetate?
The IUPAC name of propyl 2-(2-nitroanilino)acetate (CID 175410298) is propyl 2-(2-nitroanilino)acetate.
What is the SMILES notation for propyl 2-(2-nitroanilino)acetate?
The canonical SMILES for propyl 2-(2-nitroanilino)acetate is CCCOC(=O)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of propyl 2-(2-nitroanilino)acetate?
The InChIKey is FUHYWJQWIYUFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-7-17-11(14)8-12-9-5-3-4-6-10(9)13(15)16/h3-6,12H,2,7-8H2,1H3.
What are the key properties of propyl 2-(2-nitroanilino)acetate?
propyl 2-(2-nitroanilino)acetate has a molecular weight of 238.24 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-(2-nitroanilino)acetate is sourced from PubChem (CID 175410298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).