[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate

C16H17N3O4 — CID 171494702

IUPAC[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2nc(C)cc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-10-8-11(2)17-16(15(10)19(21)22)18-14-6-4-13(5-7-14)9-23-12(3)20/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyLYNOVBVPPWEOKJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.41
Rot. Bonds5

About [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate

[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate (PubChem CID 171494702) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
PubChem CID171494702
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(Nc2nc(C)cc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C16H17N3O4/c1-10-8-11(2)17-16(15(10)19(21)22)18-14-6-4-13(5-7-14)9-23-12(3)20/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyLYNOVBVPPWEOKJ-UHFFFAOYSA-N
XLogP3.41
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.41
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

2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate
CID 23125738
[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate
CID 171494348
[4-[[6-(difluoromethoxy)-3-nitro-2-pyridinyl]amino]phenyl]methyl acetate;ethane
CID 171494347
[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
CID 150736325
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
[4-[[5-(4-fluorophenyl)-2-nitro-3-pyridinyl]amino]phenyl]methyl acetate
CID 177316676
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
(4-hydrazinylphenyl)methyl acetate
CID 123892480
(3,4-dinitrophenyl)methyl acetate
CID 152629976
(2S)-1-[4-[(3-amino-4,6-dimethyl-2-pyridinyl)amino]phenyl]propan-2-ol
CID 67099559
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190

Frequently Asked Questions

What is the IUPAC name of [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate?
The IUPAC name of [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate (CID 171494702) is [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate.
What is the SMILES notation for [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate?
The canonical SMILES for [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate is CC(=O)OCc1ccc(Nc2nc(C)cc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate?
The InChIKey is LYNOVBVPPWEOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-8-11(2)17-16(15(10)19(21)22)18-14-6-4-13(5-7-14)9-23-12(3)20/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate?
[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate has a molecular weight of 315.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]phenyl]methyl acetate is sourced from PubChem (CID 171494702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).