4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile

C10H7N3O3 — CID 171031434

IUPAC4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
SMILESCOc1cc(CC#N)cc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H7N3O3/c1-16-10-5-7(2-3-11)4-9(13(14)15)8(10)6-12/h4-5H,2H2,1H3
InChIKeyPLOPIFDRJRUOOO-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.54
Rot. Bonds3

About 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile

4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile (PubChem CID 171031434) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile.

Molecular Properties

Compound Name4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
PubChem CID171031434
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
SMILESCOc1cc(CC#N)cc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H7N3O3/c1-16-10-5-7(2-3-11)4-9(13(14)15)8(10)6-12/h4-5H,2H2,1H3
InChIKeyPLOPIFDRJRUOOO-UHFFFAOYSA-N
XLogP1.54
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.54
H-Bond Donors ≤ 50
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-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
5-(cyanomethyl)-2,3-dimethoxybenzonitrile
CID 117290768
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
2-(4-isocyano-3,5-dimethoxyphenyl)acetonitrile
CID 177120940
2-cyclobutyloxy-3,4-dimethoxy-6-nitrobenzonitrile
CID 18470632

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile?
The IUPAC name of 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile (CID 171031434) is 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile.
What is the SMILES notation for 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile?
The canonical SMILES for 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile is COc1cc(CC#N)cc([N+](=O)[O-])c1C#N.
What is the InChIKey of 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile?
The InChIKey is PLOPIFDRJRUOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c1-16-10-5-7(2-3-11)4-9(13(14)15)8(10)6-12/h4-5H,2H2,1H3.
What are the key properties of 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile?
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile has a molecular weight of 217.18 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile is sourced from PubChem (CID 171031434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).