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

C10H7N3O3 — CID 171031416

IUPAC2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
SMILESCOc1cc(C#N)c(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N3O3/c1-16-10-5-8(6-12)7(2-3-11)4-9(10)13(14)15/h4-5H,2H2,1H3
InChIKeyUYTXQSNBALBGCS-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.54
Rot. Bonds3

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

2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile (PubChem CID 171031416) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
PubChem CID171031416
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
SMILESCOc1cc(C#N)c(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7N3O3/c1-16-10-5-8(6-12)7(2-3-11)4-9(10)13(14)15/h4-5H,2H2,1H3
InChIKeyUYTXQSNBALBGCS-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-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
CID 53447012
CID 160738129
CID 160738129
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
5-(bromomethyl)-4-methoxy-2-nitrobenzonitrile
CID 171020793

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile?
The IUPAC name of 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile (CID 171031416) is 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile.
What is the SMILES notation for 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile?
The canonical SMILES for 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile is COc1cc(C#N)c(CC#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile?
The InChIKey is UYTXQSNBALBGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c1-16-10-5-8(6-12)7(2-3-11)4-9(10)13(14)15/h4-5H,2H2,1H3.
What are the key properties of 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile?
2-(cyanomethyl)-5-methoxy-4-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 2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile is sourced from PubChem (CID 171031416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).