methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate

C13H16N2O6 — CID 102741632

IUPACmethyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-3-6-14(8-12(17)21-2)13(18)10-7-9(16)4-5-11(10)15(19)20/h4-5,7,16H,3,6,8H2,1-2H3
InChIKeyXUWIGEHVJCFESQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.33
Rot. Bonds6

About methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate

methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate (PubChem CID 102741632) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate
PubChem CID102741632
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-3-6-14(8-12(17)21-2)13(18)10-7-9(16)4-5-11(10)15(19)20/h4-5,7,16H,3,6,8H2,1-2H3
InChIKeyXUWIGEHVJCFESQ-UHFFFAOYSA-N
XLogP1.33
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2-chloro-5-hydroxybenzoyl)-propylamino]acetate
CID 106501642
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
CID 61050888
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
CID 62169452
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
N-[2-(diethylamino)ethyl]-5-hydroxy-2-nitrobenzamide
CID 102740736
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853
5-hydroxy-N',N'-dimethyl-2-nitrobenzohydrazide
CID 107076386
methyl 2-[(2-chloro-4-methylbenzoyl)-propylamino]acetate
CID 106491024
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate?
The IUPAC name of methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate (CID 102741632) is methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate.
What is the SMILES notation for methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate?
The canonical SMILES for methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate is CCCN(CC(=O)OC)C(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate?
The InChIKey is XUWIGEHVJCFESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-6-14(8-12(17)21-2)13(18)10-7-9(16)4-5-11(10)15(19)20/h4-5,7,16H,3,6,8H2,1-2H3.
What are the key properties of methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate?
methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate has a molecular weight of 296.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-hydroxy-2-nitrobenzoyl)-propylamino]acetate is sourced from PubChem (CID 102741632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).