methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate

C15H16N4O4 — CID 171599354

IUPACmethyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(N(C)C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c1-18(2)13-9-8-12(19(21)22)14(17-13)16-11-6-4-10(5-7-11)15(20)23-3/h4-9H,1-3H3,(H,16,17)
InChIKeyMAKNMGFOUYIVJL-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.59
Rot. Bonds5

About methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate

methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate (PubChem CID 171599354) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate
PubChem CID171599354
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Namemethyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(N(C)C)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H16N4O4/c1-18(2)13-9-8-12(19(21)22)14(17-13)16-11-6-4-10(5-7-11)15(20)23-3/h4-9H,1-3H3,(H,16,17)
InChIKeyMAKNMGFOUYIVJL-UHFFFAOYSA-N
XLogP2.59
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.59
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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Related Compounds

methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
CID 171495729
ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
CID 171069091
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
1-N-(6-chloro-3-nitro-2-pyridinyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43617217
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate
CID 172532230
methyl 4-[[6-(diethylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23488741
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
methyl 4-[(5,7-dinitro-2,1,3-benzoxadiazol-4-yl)amino]benzoate
CID 4170370

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate (CID 171599354) is methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2nc(N(C)C)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate?
The InChIKey is MAKNMGFOUYIVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-18(2)13-9-8-12(19(21)22)14(17-13)16-11-6-4-10(5-7-11)15(20)23-3/h4-9H,1-3H3,(H,16,17).
What are the key properties of methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate?
methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate has a molecular weight of 316.32 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 171599354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).