2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid

C12H15N3O5 — CID 61012422

IUPAC2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
SMILESCCN(CC(=O)O)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-2-14(8-12(17)18)7-11(16)13-9-5-3-4-6-10(9)15(19)20/h3-6H,2,7-8H2,1H3,(H,13,16)(H,17,18)
InChIKeyYRHGAMMQQQEXMZ-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.94
Rot. Bonds7

About 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid

2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid (PubChem CID 61012422) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
PubChem CID61012422
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
SMILESCCN(CC(=O)O)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-2-14(8-12(17)18)7-11(16)13-9-5-3-4-6-10(9)15(19)20/h3-6H,2,7-8H2,1H3,(H,13,16)(H,17,18)
InChIKeyYRHGAMMQQQEXMZ-UHFFFAOYSA-N
XLogP0.94
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.94
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-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008367
2-[bis(2-methoxyethyl)amino]-N-(2-nitrophenyl)acetamide
CID 31013542
2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 60833248
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
2-[N-(2-hydroxyethyl)anilino]-N-(2-nitrophenyl)acetamide
CID 110877217
2-(diethylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858450
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[ethyl-[(2-methyl-3-nitrophenyl)carbamoyl]amino]acetic acid
CID 107810958
2-bromoacetyl bromide;2-bromo-N-(2-nitrophenyl)acetamide
CID 158137216
2-[[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9433109
N-cyclopropyl-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9053004
2-[3-hydroxypropyl(propan-2-yl)amino]-N-(2-nitrophenyl)acetamide
CID 62014044

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid (CID 61012422) is 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid is CCN(CC(=O)O)CC(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid?
The InChIKey is YRHGAMMQQQEXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-2-14(8-12(17)18)7-11(16)13-9-5-3-4-6-10(9)15(19)20/h3-6H,2,7-8H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid?
2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 61012422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).