(2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate

C12H14N2O3 — CID 121015248

IUPAC(2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate
SMILESCc1c(C)c(C)c(CO[N+](=O)[O-])c(C#N)c1C
InChIInChI=1S/C12H14N2O3/c1-7-8(2)10(4)12(6-17-14(15)16)11(5-13)9(7)3/h6H2,1-4H3
InChIKeyUDMXWLDJEYNBHF-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.50
Rot. Bonds3

About (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate

(2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate (PubChem CID 121015248) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate.

Molecular Properties

Compound Name(2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate
PubChem CID121015248
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate
SMILESCc1c(C)c(C)c(CO[N+](=O)[O-])c(C#N)c1C
InChIInChI=1S/C12H14N2O3/c1-7-8(2)10(4)12(6-17-14(15)16)11(5-13)9(7)3/h6H2,1-4H3
InChIKeyUDMXWLDJEYNBHF-UHFFFAOYSA-N
XLogP2.50
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 3,5-dicyano-2,4-dimethylbenzoate
CID 156825800
bis(2-(2-cyano-3,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile);2-(3-cyano-2,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;2-(4-cyano-2,3,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;2,3,4,5-tetramethyl-6-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,5,6-tetramethyl-4-(2,3,4,5,6-pentamethylphenyl)benzonitrile;4,5,6-trimethyl-2-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile
CID 158113945
2-(2-cyano-3,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile;bis(2-(3-cyano-2,4,5,6-tetramethylphenyl)-3,4,5,6-tetramethylbenzonitrile);bis(3-(3-cyano-2,4,5,6-tetramethylphenyl)-2,4,5,6-tetramethylbenzonitrile);3-(4-cyano-2,3,5,6-tetramethylphenyl)-2,4,5,6-tetramethylbenzonitrile;2,3,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,4-dicarbonitrile;2,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile
CID 161179009
1,2,3,4,5-pentamethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene;2,3,4,5-tetramethyl-6-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,4,6-tetramethyl-5-(2,3,4,5,6-pentamethylphenyl)benzonitrile;2,3,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,4-dicarbonitrile;2,4,5-trimethyl-6-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile;2,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,3-dicarbonitrile;bis(3,4,6-trimethyl-5-(2,3,4,5,6-pentamethylphenyl)benzene-1,2-dicarbonitrile)
CID 161284975
2-amino-4-methyl-5-nitrothiophene-3-carbonitrile
CID 71365576
[3-[4,5-bis(nitrooxymethyl)-1,2-oxazol-3-yl]-4-(nitrooxymethyl)-1,2-oxazol-5-yl]methyl nitrate
CID 134590713
methyl 2-(6-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635621
2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
CID 170995800
4,5-dichloro-3,6-dinitrobenzene-1,2-dicarbonitrile
CID 21466910
ethyl 5-amino-4-cyano-3-[(5-nitrothiophene-2-carbonyl)oxymethyl]thiophene-2-carboxylate
CID 2112443
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
[4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate
CID 177464015

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate?
The IUPAC name of (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate (CID 121015248) is (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate.
What is the SMILES notation for (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate?
The canonical SMILES for (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate is Cc1c(C)c(C)c(CO[N+](=O)[O-])c(C#N)c1C.
What is the InChIKey of (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate?
The InChIKey is UDMXWLDJEYNBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-8(2)10(4)12(6-17-14(15)16)11(5-13)9(7)3/h6H2,1-4H3.
What are the key properties of (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate?
(2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate has a molecular weight of 234.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3,4,5,6-tetramethylphenyl)methyl nitrate is sourced from PubChem (CID 121015248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).