(4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate

C19H16N4O4 — CID 88999224

IUPAC(4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate
SMILESO=C(CNc1cccnc1Nc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O4/c24-18(27-16-10-8-15(9-11-16)23(25)26)13-21-17-7-4-12-20-19(17)22-14-5-2-1-3-6-14/h1-12,21H,13H2,(H,20,22)
InChIKeyQIZMUDSIUSPDLZ-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.75
Rot. Bonds7

About (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate

(4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate (PubChem CID 88999224) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate
PubChem CID88999224
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name(4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate
SMILESO=C(CNc1cccnc1Nc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N4O4/c24-18(27-16-10-8-15(9-11-16)23(25)26)13-21-17-7-4-12-20-19(17)22-14-5-2-1-3-6-14/h1-12,21H,13H2,(H,20,22)
InChIKeyQIZMUDSIUSPDLZ-UHFFFAOYSA-N
XLogP3.75
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
2-[[2-[[2-(4-nitrophenoxy)-2-oxoethyl]amino]-2-oxoacetyl]amino]acetic acid
CID 141232327
2-N,3-N-diphenylpyridine-2,3-diamine
CID 161485713
(4-nitrophenyl) N-pyridin-2-ylcarbamate
CID 10332773
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
CID 1069094
(4-nitrophenyl) 2-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)acetate
CID 141170730
CID 174317395
CID 174317395
2-(4-nitrophenoxy)-N'-phenylacetohydrazide
CID 739659
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
N-(4-anilinophenyl)-2-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 4942017
2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid
CID 67993564

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate?
The IUPAC name of (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate (CID 88999224) is (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate.
What is the SMILES notation for (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate?
The canonical SMILES for (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate is O=C(CNc1cccnc1Nc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate?
The InChIKey is QIZMUDSIUSPDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c24-18(27-16-10-8-15(9-11-16)23(25)26)13-21-17-7-4-12-20-19(17)22-14-5-2-1-3-6-14/h1-12,21H,13H2,(H,20,22).
What are the key properties of (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate?
(4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate has a molecular weight of 364.36 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[(2-anilino-3-pyridinyl)amino]acetate is sourced from PubChem (CID 88999224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).