2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid

C13H16N2O8 — CID 171783292

IUPAC2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid
SMILESCC(Nc1cccc(OC(OC(C)C(=O)O)[N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H16N2O8/c1-7(11(16)17)14-9-4-3-5-10(6-9)23-13(15(20)21)22-8(2)12(18)19/h3-8,13-14H,1-2H3,(H,16,17)(H,18,19)
InChIKeyZAAAZLSGFXJTPC-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.00
Rot. Bonds9

About 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid

2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid (PubChem CID 171783292) has the molecular formula C13H16N2O8 and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid.

Molecular Properties

Compound Name2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid
PubChem CID171783292
Molecular FormulaC13H16N2O8
Molecular Weight328.28 g/mol
Exact Mass328.09
IUPAC Name2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid
SMILESCC(Nc1cccc(OC(OC(C)C(=O)O)[N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H16N2O8/c1-7(11(16)17)14-9-4-3-5-10(6-9)23-13(15(20)21)22-8(2)12(18)19/h3-8,13-14H,1-2H3,(H,16,17)(H,18,19)
InChIKeyZAAAZLSGFXJTPC-UHFFFAOYSA-N
XLogP1.00
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methylpropoxy)anilino]propanoic acid
CID 66174540
N-[3-(1-nitroethoxy)phenyl]acetamide
CID 70578301
(2S)-2-(3-methylanilino)propanoic acid
CID 7148356
2-[3-(2-aminoethylamino)phenoxy]propanoic acid
CID 117097635
2-(3-aminoanilino)propanoic acid
CID 23338715
2-[3-(aminomethyl)anilino]propanoic acid
CID 174745837
(2S)-2-(3-acetylanilino)propanoic acid
CID 121364926
2-anilinopropanoic acid;hydrochloride
CID 19096756
2-(4-ethyl-3-nitroanilino)propanoic acid
CID 66172517
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089
2-[3-[(dimethylamino)methyl]anilino]propanoic acid
CID 66173910
ethyl 2-(3-butan-2-yloxyanilino)propanoate
CID 55208911

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid?
The IUPAC name of 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid (CID 171783292) is 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid.
What is the SMILES notation for 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid?
The canonical SMILES for 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid is CC(Nc1cccc(OC(OC(C)C(=O)O)[N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid?
The InChIKey is ZAAAZLSGFXJTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O8/c1-7(11(16)17)14-9-4-3-5-10(6-9)23-13(15(20)21)22-8(2)12(18)19/h3-8,13-14H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid?
2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid has a molecular weight of 328.28 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-carboxyethoxy(nitro)methoxy]anilino]propanoic acid is sourced from PubChem (CID 171783292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).