2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid

C12H15N3O5 — CID 82988342

IUPAC2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NC(C)C(=O)O)c1
InChIInChI=1S/C12H15N3O5/c1-3-13-11(16)8-4-5-10(15(19)20)9(6-8)14-7(2)12(17)18/h4-7,14H,3H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyAYRVAHDJBFOUQV-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.23
Rot. Bonds6

About 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid

2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid (PubChem CID 82988342) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid.

Molecular Properties

Compound Name2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
PubChem CID82988342
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(NC(C)C(=O)O)c1
InChIInChI=1S/C12H15N3O5/c1-3-13-11(16)8-4-5-10(15(19)20)9(6-8)14-7(2)12(17)18/h4-7,14H,3H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyAYRVAHDJBFOUQV-UHFFFAOYSA-N
XLogP1.23
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.23
H-Bond Donors ≤ 53
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

3-(1,3-dihydroxypropan-2-ylamino)-N-ethyl-4-nitrobenzamide
CID 82988820
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839
3-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-nitrobenzoic acid
CID 82784729
N-ethyl-3-(1-methoxypropan-2-ylamino)-4-nitrobenzamide
CID 82988680
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
(2R)-2-(5-methoxycarbonyl-2-nitroanilino)propanoic acid
CID 95035028
N-ethyl-3-(3-hydroxybutylamino)-4-nitrobenzamide
CID 82988616
2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 82988613
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
CID 106170804
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821

Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid?
The IUPAC name of 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid (CID 82988342) is 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid.
What is the SMILES notation for 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid?
The canonical SMILES for 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid is CCNC(=O)c1ccc([N+](=O)[O-])c(NC(C)C(=O)O)c1.
What is the InChIKey of 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid?
The InChIKey is AYRVAHDJBFOUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-3-13-11(16)8-4-5-10(15(19)20)9(6-8)14-7(2)12(17)18/h4-7,14H,3H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid?
2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethylcarbamoyl)-2-nitroanilino]propanoic acid is sourced from PubChem (CID 82988342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).