4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid

C12H15N3O5 — CID 43473746

IUPAC4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O5/c16-11(8-13-7-1-2-12(17)18)14-9-3-5-10(6-4-9)15(19)20/h3-6,13H,1-2,7-8H2,(H,14,16)(H,17,18)
InChIKeyRCUIDCRFMZRZPY-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.99
Rot. Bonds8

About 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid

4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid (PubChem CID 43473746) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
PubChem CID43473746
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O5/c16-11(8-13-7-1-2-12(17)18)14-9-3-5-10(6-4-9)15(19)20/h3-6,13H,1-2,7-8H2,(H,14,16)(H,17,18)
InChIKeyRCUIDCRFMZRZPY-UHFFFAOYSA-N
XLogP0.99
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-nitroanilino)propylamino]-N-(4-nitrophenyl)acetamide
CID 3610895
2-(butylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]acetamide;hydrochloride
CID 139650784
4-[[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]butanoic acid
CID 43473710
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
4-[2-(4-nitrophenyl)ethylamino]butanoic acid
CID 43520095
5-(4-nitroanilino)pentanoic acid
CID 28972234
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
6-(4-nitroanilino)hexanoic acid
CID 15992782
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
N-(4-nitrophenyl)hexadecanamide
CID 14087849

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid (CID 43473746) is 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid is O=C(O)CCCNCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid?
The InChIKey is RCUIDCRFMZRZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-11(8-13-7-1-2-12(17)18)14-9-3-5-10(6-4-9)15(19)20/h3-6,13H,1-2,7-8H2,(H,14,16)(H,17,18).
What are the key properties of 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid?
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).