methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate

C11H16N4O4 — CID 79815567

IUPACmethyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C11H16N4O4/c1-7(11(16)19-3)6-14(2)9-5-4-8(15(17)18)10(12)13-9/h4-5,7H,6H2,1-3H3,(H2,12,13)
InChIKeyPNXVOQYDLGDMAB-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.82
Rot. Bonds5

About methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate

methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate (PubChem CID 79815567) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate
PubChem CID79815567
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Namemethyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C11H16N4O4/c1-7(11(16)19-3)6-14(2)9-5-4-8(15(17)18)10(12)13-9/h4-5,7H,6H2,1-3H3,(H2,12,13)
InChIKeyPNXVOQYDLGDMAB-UHFFFAOYSA-N
XLogP0.82
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.82
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 3-[(6-amino-5-nitro-2-pyridinyl)sulfanyl]-2-methylpropanoate
CID 79828136
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
1-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropan-2-ol
CID 79815724
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate
CID 114286295
methyl 2-methyl-3-[methyl-(6-nitro-3-pyridinyl)amino]propanoate
CID 62006355
methyl 2-methyl-3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoate
CID 80711867
1-methoxy-3-[methyl-(6-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
CID 80718215
methyl 3-[(6-aminopyrimidin-4-yl)-methylamino]-2-methylpropanoate
CID 114561911
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888
3-[(6-amino-5-nitro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 79826290
6-N-[2-(dimethylamino)propyl]-3-nitropyridine-2,6-diamine
CID 79825900

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate (CID 79815567) is methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate?
The InChIKey is PNXVOQYDLGDMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-7(11(16)19-3)6-14(2)9-5-4-8(15(17)18)10(12)13-9/h4-5,7H,6H2,1-3H3,(H2,12,13).
What are the key properties of methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate?
methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate has a molecular weight of 268.27 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 79815567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).