2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline

C12H12N4O2 — CID 62763058

IUPAC2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
SMILESCc1c(NCc2cnccn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-9-11(3-2-4-12(9)16(17)18)15-8-10-7-13-5-6-14-10/h2-7,15H,8H2,1H3
InChIKeyBEVBFDRUERXYER-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline

2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline (PubChem CID 62763058) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
PubChem CID62763058
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
SMILESCc1c(NCc2cnccn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-9-11(3-2-4-12(9)16(17)18)15-8-10-7-13-5-6-14-10/h2-7,15H,8H2,1H3
InChIKeyBEVBFDRUERXYER-UHFFFAOYSA-N
XLogP2.31
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106896610
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
2-methyl-3-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311845
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
N-(2-methyl-3-nitrophenyl)-2-pyridin-2-ylacetamide
CID 110468233
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62472587
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
2-methyl-3-nitro-N-octylaniline
CID 43719582
4-methyl-N-[(2-nitrophenyl)methyl]pyridin-3-amine
CID 63329672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline?
The IUPAC name of 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline (CID 62763058) is 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline?
The canonical SMILES for 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline is Cc1c(NCc2cnccn2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline?
The InChIKey is BEVBFDRUERXYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-9-11(3-2-4-12(9)16(17)18)15-8-10-7-13-5-6-14-10/h2-7,15H,8H2,1H3.
What are the key properties of 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline?
2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline has a molecular weight of 244.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline is sourced from PubChem (CID 62763058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).