2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid

C13H17N3O5 — CID 61008367

IUPAC2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-2-7-15(9-13(18)19)8-12(17)14-10-5-3-4-6-11(10)16(20)21/h3-6H,2,7-9H2,1H3,(H,14,17)(H,18,19)
InChIKeyXGBGISIYKAMOLU-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.33
Rot. Bonds8

About 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid

2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid (PubChem CID 61008367) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
PubChem CID61008367
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-2-7-15(9-13(18)19)8-12(17)14-10-5-3-4-6-11(10)16(20)21/h3-6H,2,7-9H2,1H3,(H,14,17)(H,18,19)
InChIKeyXGBGISIYKAMOLU-UHFFFAOYSA-N
XLogP1.33
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.33
H-Bond Donors ≤ 52
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

2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 61012422
2-[[2-(2-fluoroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008384
2-[bis(2-methoxyethyl)amino]-N-(2-nitrophenyl)acetamide
CID 31013542
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[N-(2-hydroxyethyl)anilino]-N-(2-nitrophenyl)acetamide
CID 110877217
N-(4-methoxy-2-nitrophenyl)-2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 27221763
2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]-N-(2-nitrophenyl)acetamide
CID 9371658
2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 60833248
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-N-phenylacetamide
CID 9038815
2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
2-(dipropylamino)-N-(2-ethylphenyl)acetamide
CID 109006597

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid?
The IUPAC name of 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid (CID 61008367) is 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid is CCCN(CC(=O)O)CC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid?
The InChIKey is XGBGISIYKAMOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-7-15(9-13(18)19)8-12(17)14-10-5-3-4-6-11(10)16(20)21/h3-6H,2,7-9H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid?
2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid has a molecular weight of 295.29 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid is sourced from PubChem (CID 61008367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).