1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine

C12H13N5O2 — CID 106749266

IUPAC1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1cnc(CNc2ccc([N+](=O)[O-])c(N)c2)cn1
InChIInChI=1S/C12H13N5O2/c1-8-5-15-10(6-14-8)7-16-9-2-3-12(17(18)19)11(13)4-9/h2-6,16H,7,13H2,1H3
InChIKeyHJMRXEYPMKGISX-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.89
Rot. Bonds4

About 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749266) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749266
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCc1cnc(CNc2ccc([N+](=O)[O-])c(N)c2)cn1
InChIInChI=1S/C12H13N5O2/c1-8-5-15-10(6-14-8)7-16-9-2-3-12(17(18)19)11(13)4-9/h2-6,16H,7,13H2,1H3
InChIKeyHJMRXEYPMKGISX-UHFFFAOYSA-N
XLogP1.89
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79816009
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,3-diamine
CID 91671674
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 55122037
1-N-[(3-methyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749300
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590
1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749079
1-[2-amino-5-[(5-methylpyrazin-2-yl)methylamino]phenyl]ethanone
CID 104612748
1-N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749920
1-N-[(3-ethyl-2-pyridinyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749506
6-N-ethyl-2-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80804552
4-[(5-methylpyrazin-2-yl)methylamino]benzenesulfonamide
CID 62846658
4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 103591678

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749266) is 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine is Cc1cnc(CNc2ccc([N+](=O)[O-])c(N)c2)cn1.
What is the InChIKey of 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is HJMRXEYPMKGISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-8-5-15-10(6-14-8)7-16-9-2-3-12(17(18)19)11(13)4-9/h2-6,16H,7,13H2,1H3.
What are the key properties of 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 259.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).