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

C15H15N3O4 — CID 67021570

IUPACmethyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H15N3O4/c1-10-8-12(6-5-11(10)9-14(19)22-2)17-15-13(18(20)21)4-3-7-16-15/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyGQLMTGJSVGOITL-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.76
Rot. Bonds5

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

methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate (PubChem CID 67021570) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
PubChem CID67021570
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H15N3O4/c1-10-8-12(6-5-11(10)9-14(19)22-2)17-15-13(18(20)21)4-3-7-16-15/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyGQLMTGJSVGOITL-UHFFFAOYSA-N
XLogP2.76
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.76
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

methyl 2-[4-[(3-amino-2-pyridinyl)amino]-2-methylphenyl]acetate
CID 67021599
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate
CID 160882422
(4-methoxyphenyl)-[3-[(3-nitro-2-pyridinyl)amino]phenyl]methanone
CID 22724521
N-(4,5-dimethoxy-2-methylphenyl)-3-nitropyridin-2-amine
CID 40677036
2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366402
N-(3,5-difluoro-4-methoxyphenyl)-3-nitropyridin-2-amine
CID 47059552
3-nitro-N-(2,4,6-trimethylphenyl)pyridin-2-amine
CID 23279474
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate (CID 67021570) is methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate?
The InChIKey is GQLMTGJSVGOITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-10-8-12(6-5-11(10)9-14(19)22-2)17-15-13(18(20)21)4-3-7-16-15/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate?
methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate has a molecular weight of 301.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate is sourced from PubChem (CID 67021570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).