methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate

C12H18N4O4 — CID 79815726

IUPACmethyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
SMILESCCCC(C)(Nc1ccc([N+](=O)[O-])c(N)n1)C(=O)OC
InChIInChI=1S/C12H18N4O4/c1-4-7-12(2,11(17)20-3)15-9-6-5-8(16(18)19)10(13)14-9/h5-6H,4,7H2,1-3H3,(H3,13,14,15)
InChIKeyJFHPURSPCSJILW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.72
Rot. Bonds6

About methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate

methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate (PubChem CID 79815726) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
PubChem CID79815726
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
SMILESCCCC(C)(Nc1ccc([N+](=O)[O-])c(N)n1)C(=O)OC
InChIInChI=1S/C12H18N4O4/c1-4-7-12(2,11(17)20-3)15-9-6-5-8(16(18)19)10(13)14-9/h5-6H,4,7H2,1-3H3,(H3,13,14,15)
InChIKeyJFHPURSPCSJILW-UHFFFAOYSA-N
XLogP1.72
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.72
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

6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
3-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 106097286
6-N-(2-methoxy-2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 113450416
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
methyl 6-[(1-methoxy-2-methyl-1-oxopentan-2-yl)amino]pyridazine-3-carboxylate
CID 62006057
2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethoxy]acetamide
CID 106239517
1-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methoxypropan-2-ol
CID 79815785
methyl 2-methyl-2-(pyrimidin-4-ylamino)pentanoate
CID 62007006
3-nitro-6-N-octylpyridine-2,6-diamine
CID 110180521
2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-cyclopropylpropanoic acid
CID 79825656
2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methoxybutanoic acid
CID 79827232
4-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81066215

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate (CID 79815726) is methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate is CCCC(C)(Nc1ccc([N+](=O)[O-])c(N)n1)C(=O)OC.
What is the InChIKey of methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate?
The InChIKey is JFHPURSPCSJILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-4-7-12(2,11(17)20-3)15-9-6-5-8(16(18)19)10(13)14-9/h5-6H,4,7H2,1-3H3,(H3,13,14,15).
What are the key properties of methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate?
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate has a molecular weight of 282.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-2-methylpentanoate is sourced from PubChem (CID 79815726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).