methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate

C9H12N4O4 — CID 70979729

IUPACmethyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-5(9(14)17-2)11-8-6(13(15)16)3-4-7(10)12-8/h3-5H,1-2H3,(H3,10,11,12)
InChIKeyIQJKRDIUJWQGFG-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.55
Rot. Bonds4

About methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate

methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate (PubChem CID 70979729) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
PubChem CID70979729
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Namemethyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-5(9(14)17-2)11-8-6(13(15)16)3-4-7(10)12-8/h3-5H,1-2H3,(H3,10,11,12)
InChIKeyIQJKRDIUJWQGFG-UHFFFAOYSA-N
XLogP0.55
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.55
H-Bond Donors ≤ 52
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 (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate
CID 149218444
methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate
CID 57171837
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321439
2-N-[1-(4-methoxyphenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80832173
2-N-(3-ethylpentan-2-yl)-3-nitropyridine-2,6-diamine
CID 80839068
2-[(6-amino-3-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 80792164
2-N-[1-(4-bromophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 80802122
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropan-1-ol
CID 80841044
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
3-nitro-2-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridine-2,6-diamine
CID 80800240
N-methyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]propanamide
CID 81139032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate (CID 70979729) is methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate is COC(=O)C(C)Nc1nc(N)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate?
The InChIKey is IQJKRDIUJWQGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-5(9(14)17-2)11-8-6(13(15)16)3-4-7(10)12-8/h3-5H,1-2H3,(H3,10,11,12).
What are the key properties of methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate?
methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate has a molecular weight of 240.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 70979729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).