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

C13H15N3O5 — CID 60833248

IUPAC2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15N3O5/c17-12(7-15(8-13(18)19)9-5-6-9)14-10-3-1-2-4-11(10)16(20)21/h1-4,9H,5-8H2,(H,14,17)(H,18,19)
InChIKeyNFRINYUDBHMMBZ-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.08
Rot. Bonds7

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

2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid (PubChem CID 60833248) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
PubChem CID60833248
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H15N3O5/c17-12(7-15(8-13(18)19)9-5-6-9)14-10-3-1-2-4-11(10)16(20)21/h1-4,9H,5-8H2,(H,14,17)(H,18,19)
InChIKeyNFRINYUDBHMMBZ-UHFFFAOYSA-N
XLogP1.08
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.08
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-[cyclopropyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetic acid
CID 60833392
2-[ethyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid
CID 61012422
2-[[2-(2-nitroanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008367
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-cyclopropyl-2-[methyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetamide
CID 9053004
2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-N-(2-nitrophenyl)acetamide
CID 51965724
2-[[(1R)-1-(2-chlorophenyl)ethyl]-cyclopropylamino]-N-(2-nitrophenyl)acetamide
CID 51961221
2-[[(1S)-1-(2-chlorophenyl)ethyl]-cyclopropylamino]-N-(2-nitrophenyl)acetamide
CID 51961219
2-[N-(2-hydroxyethyl)anilino]-N-(2-nitrophenyl)acetamide
CID 110877217
3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(2-methyl-3-nitrophenyl)propanamide
CID 84567705
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid (CID 60833248) is 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid is O=C(O)CN(CC(=O)Nc1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid?
The InChIKey is NFRINYUDBHMMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-12(7-15(8-13(18)19)9-5-6-9)14-10-3-1-2-4-11(10)16(20)21/h1-4,9H,5-8H2,(H,14,17)(H,18,19).
What are the key properties of 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid?
2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid has a molecular weight of 293.28 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-(2-nitroanilino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 60833248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).