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

C12H17N3O4 — CID 81136505

IUPACmethyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate
SMILESCOC(=O)CCCN(C)c1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-9-6-7-10(15(17)18)12(13-9)14(2)8-4-5-11(16)19-3/h6-7H,4-5,8H2,1-3H3
InChIKeyZPUPZPXZMUUAJN-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.69
Rot. Bonds6

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

methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate (PubChem CID 81136505) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate
PubChem CID81136505
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate
SMILESCOC(=O)CCCN(C)c1nc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-9-6-7-10(15(17)18)12(13-9)14(2)8-4-5-11(16)19-3/h6-7H,4-5,8H2,1-3H3
InChIKeyZPUPZPXZMUUAJN-UHFFFAOYSA-N
XLogP1.69
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
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

2-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81137666
methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
CID 114404135
3-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]propanenitrile
CID 81132027
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670
N-butyl-6-chloro-N-methyl-3-nitropyridin-2-amine
CID 43152647
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
CID 60714518
6-methoxy-N-methyl-3-nitro-N-propylpyridin-2-amine
CID 58903907
2-[butyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81136682
6-[methyl-[3-(methylamino)-3-oxopropyl]amino]-5-nitropyridine-2-carboxylic acid
CID 106916004
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate (CID 81136505) is methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate is COC(=O)CCCN(C)c1nc(C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate?
The InChIKey is ZPUPZPXZMUUAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-9-6-7-10(15(17)18)12(13-9)14(2)8-4-5-11(16)19-3/h6-7H,4-5,8H2,1-3H3.
What are the key properties of methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate?
methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate has a molecular weight of 267.28 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(6-methyl-3-nitro-2-pyridinyl)amino]butanoate is sourced from PubChem (CID 81136505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).