[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate

C14H13N3O4 — CID 150736325

IUPAC[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-10(18)21-9-11-2-4-12(5-3-11)16-13-6-7-15-8-14(13)17(19)20/h2-8H,9H2,1H3,(H,15,16)
InChIKeyJSXAIARVETZGEP-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.80
Rot. Bonds5

About [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate

[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate (PubChem CID 150736325) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
PubChem CID150736325
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O4/c1-10(18)21-9-11-2-4-12(5-3-11)16-13-6-7-15-8-14(13)17(19)20/h2-8H,9H2,1H3,(H,15,16)
InChIKeyJSXAIARVETZGEP-UHFFFAOYSA-N
XLogP2.80
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
CID 67910376
1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride
CID 19791282
N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
CID 118027362
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
[4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate
CID 177316676
[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate
CID 171494348
ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate
CID 155230918
[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane
CID 171494347
[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
CID 171494702
(3,4-dinitrophenyl)methyl acetate
CID 152629976
ethyl 4-[[(3-nitro-4-pyridinyl)amino]methyl]benzoate
CID 19742877

Frequently Asked Questions

What is the IUPAC name of [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate?
The IUPAC name of [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate (CID 150736325) is [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate?
The canonical SMILES for [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate is CC(=O)OCc1ccc(Nc2ccncc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate?
The InChIKey is JSXAIARVETZGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-10(18)21-9-11-2-4-12(5-3-11)16-13-6-7-15-8-14(13)17(19)20/h2-8H,9H2,1H3,(H,15,16).
What are the key properties of [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate?
[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate has a molecular weight of 287.28 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate is sourced from PubChem (CID 150736325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).