5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine

C12H12N4O3 — CID 103057914

IUPAC5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine
SMILESCc1cc(OCc2cnc(N)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-8-4-10(2-3-11(8)16(17)18)19-7-9-5-15-12(13)6-14-9/h2-6H,7H2,1H3,(H2,13,15)
InChIKeyIRABGKNNMDLTNW-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.85
Rot. Bonds4

About 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine

5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine (PubChem CID 103057914) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine
PubChem CID103057914
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine
SMILESCc1cc(OCc2cnc(N)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c1-8-4-10(2-3-11(8)16(17)18)19-7-9-5-15-12(13)6-14-9/h2-6H,7H2,1H3,(H2,13,15)
InChIKeyIRABGKNNMDLTNW-UHFFFAOYSA-N
XLogP1.85
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.85
H-Bond Donors ≤ 51
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

1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
CID 69436741
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
4-(3-methyl-4-nitrophenoxy)pyridin-2-amine
CID 23153294
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
5-[(4-methylsulfonylphenoxy)methyl]pyrazin-2-amine
CID 103058824
5-[(3-fluoro-4-nitrophenoxy)methyl]pyridin-2-amine
CID 112687927
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511
2-methyl-5-[(4-nitrophenoxy)methyl]pyrazine
CID 162519984
[5-chloro-6-[(3-methyl-4-nitrophenoxy)methyl]-2-pyridinyl]hydrazine
CID 62886125
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine?
The IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine (CID 103057914) is 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine.
What is the SMILES notation for 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine?
The canonical SMILES for 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine is Cc1cc(OCc2cnc(N)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine?
The InChIKey is IRABGKNNMDLTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-4-10(2-3-11(8)16(17)18)19-7-9-5-15-12(13)6-14-9/h2-6H,7H2,1H3,(H2,13,15).
What are the key properties of 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine?
5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine has a molecular weight of 260.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine is sourced from PubChem (CID 103057914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).