2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile

C10H7N3O2 — CID 171031484

IUPAC2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
SMILESCc1cc(C#N)c(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N3O2/c1-7-4-9(6-12)8(2-3-11)5-10(7)13(14)15/h4-5H,2H2,1H3
InChIKeyIUWUKLFPJCMQDD-UHFFFAOYSA-N
MW201.18 g/mol
LogP1.84
Rot. Bonds2

About 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile

2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile (PubChem CID 171031484) has the molecular formula C10H7N3O2 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
PubChem CID171031484
Molecular FormulaC10H7N3O2
Molecular Weight201.18 g/mol
Exact Mass201.05
IUPAC Name2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
SMILESCc1cc(C#N)c(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N3O2/c1-7-4-9(6-12)8(2-3-11)5-10(7)13(14)15/h4-5H,2H2,1H3
InChIKeyIUWUKLFPJCMQDD-UHFFFAOYSA-N
XLogP1.84
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.84
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

2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-(cyanomethyl)-5-nitro-4-(trifluoromethyl)benzonitrile
CID 170996488
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
2-(5-formyl-2-methyl-4-nitrophenyl)acetonitrile
CID 171013781
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile?
The IUPAC name of 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile (CID 171031484) is 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile?
The canonical SMILES for 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile is Cc1cc(C#N)c(CC#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile?
The InChIKey is IUWUKLFPJCMQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c1-7-4-9(6-12)8(2-3-11)5-10(7)13(14)15/h4-5H,2H2,1H3.
What are the key properties of 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile?
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile has a molecular weight of 201.18 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile is sourced from PubChem (CID 171031484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).