ethane;2-(2-methyl-5-nitrophenyl)guanidine

C12H22N4O2 — CID 166467852

IUPACethane;2-(2-methyl-5-nitrophenyl)guanidine
SMILESCC.CC.Cc1ccc([N+](=O)[O-])cc1N=C(N)N
InChIInChI=1S/C8H10N4O2.2C2H6/c1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;2*1-2/h2-4H,1H3,(H4,9,10,11);2*1-2H3
InChIKeyXWMGSKCOYNTXEB-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.86
Rot. Bonds2

About ethane;2-(2-methyl-5-nitrophenyl)guanidine

ethane;2-(2-methyl-5-nitrophenyl)guanidine (PubChem CID 166467852) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethane;2-(2-methyl-5-nitrophenyl)guanidine.

Molecular Properties

Compound Nameethane;2-(2-methyl-5-nitrophenyl)guanidine
PubChem CID166467852
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Nameethane;2-(2-methyl-5-nitrophenyl)guanidine
SMILESCC.CC.Cc1ccc([N+](=O)[O-])cc1N=C(N)N
InChIInChI=1S/C8H10N4O2.2C2H6/c1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;2*1-2/h2-4H,1H3,(H4,9,10,11);2*1-2H3
InChIKeyXWMGSKCOYNTXEB-UHFFFAOYSA-N
XLogP2.86
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
2-(2-hydroxy-4-nitrophenyl)guanidine
CID 174617982
N-(2-methyl-5-nitrophenyl)ethanimine
CID 52920639
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-[4-nitro-2-(trifluoromethyl)phenyl]guanidine
CID 57142746
methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
CID 122411621
N-(2-methyl-5-nitrophenyl)-1-naphthalen-2-ylethanimine
CID 52920772
2-(2-methyl-5-nitroanilino)guanidine;nitric acid
CID 87270878
1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
CID 168601619
2-(3-nitrophenyl)guanidine
CID 15667866
N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine
CID 3112328
4-[(2-methyl-5-nitrophenyl)iminomethyl]benzonitrile
CID 622181

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methyl-5-nitrophenyl)guanidine?
The IUPAC name of ethane;2-(2-methyl-5-nitrophenyl)guanidine (CID 166467852) is ethane;2-(2-methyl-5-nitrophenyl)guanidine.
What is the SMILES notation for ethane;2-(2-methyl-5-nitrophenyl)guanidine?
The canonical SMILES for ethane;2-(2-methyl-5-nitrophenyl)guanidine is CC.CC.Cc1ccc([N+](=O)[O-])cc1N=C(N)N.
What is the InChIKey of ethane;2-(2-methyl-5-nitrophenyl)guanidine?
The InChIKey is XWMGSKCOYNTXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2.2C2H6/c1-5-2-3-6(12(13)14)4-7(5)11-8(9)10;2*1-2/h2-4H,1H3,(H4,9,10,11);2*1-2H3.
What are the key properties of ethane;2-(2-methyl-5-nitrophenyl)guanidine?
ethane;2-(2-methyl-5-nitrophenyl)guanidine has a molecular weight of 254.33 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methyl-5-nitrophenyl)guanidine is sourced from PubChem (CID 166467852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).