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

C16H16N3O5- — CID 23125738

IUPAC2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate
SMILESCOc1cc(Nc2nc(C)cc(C)c2[N+](=O)[O-])ccc1CC(=O)[O-]
InChIInChI=1S/C16H17N3O5/c1-9-6-10(2)17-16(15(9)19(22)23)18-12-5-4-11(7-14(20)21)13(8-12)24-3/h4-6,8H,7H2,1-3H3,(H,17,18)(H,20,21)/p-1
InChIKeyJZABDFACKOHBSC-UHFFFAOYSA-M
MW330.32 g/mol
LogP1.65
Rot. Bonds6

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

2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate (PubChem CID 23125738) has the molecular formula C16H16N3O5- and a molecular weight of 330.32 g/mol. Its IUPAC name is 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate.

Molecular Properties

Compound Name2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate
PubChem CID23125738
Molecular FormulaC16H16N3O5-
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate
SMILESCOc1cc(Nc2nc(C)cc(C)c2[N+](=O)[O-])ccc1CC(=O)[O-]
InChIInChI=1S/C16H17N3O5/c1-9-6-10(2)17-16(15(9)19(22)23)18-12-5-4-11(7-14(20)21)13(8-12)24-3/h4-6,8H,7H2,1-3H3,(H,17,18)(H,20,21)/p-1
InChIKeyJZABDFACKOHBSC-UHFFFAOYSA-M
XLogP1.65
TPSA117.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate?
The IUPAC name of 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate (CID 23125738) is 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate.
What is the SMILES notation for 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate?
The canonical SMILES for 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate is COc1cc(Nc2nc(C)cc(C)c2[N+](=O)[O-])ccc1CC(=O)[O-].
What is the InChIKey of 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate?
The InChIKey is JZABDFACKOHBSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N3O5/c1-9-6-10(2)17-16(15(9)19(22)23)18-12-5-4-11(7-14(20)21)13(8-12)24-3/h4-6,8H,7H2,1-3H3,(H,17,18)(H,20,21)/p-1.
What are the key properties of 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate?
2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate has a molecular weight of 330.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dimethyl-3-nitro-2-pyridinyl)amino]-2-methoxyphenyl]acetate is sourced from PubChem (CID 23125738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).