2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile

C10H9N3O6 — CID 4177696

IUPAC2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
SMILESCOc1cc([N+](=O)[O-])c(CC#N)c([N+](=O)[O-])c1OC
InChIInChI=1S/C10H9N3O6/c1-18-8-5-7(12(14)15)6(3-4-11)9(13(16)17)10(8)19-2/h5H,3H2,1-2H3
InChIKeyJQIHALSAUMOCNI-UHFFFAOYSA-N
MW267.20 g/mol
LogP1.59
Rot. Bonds5

About 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile

2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile (PubChem CID 4177696) has the molecular formula C10H9N3O6 and a molecular weight of 267.20 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
PubChem CID4177696
Molecular FormulaC10H9N3O6
Molecular Weight267.20 g/mol
Exact Mass267.05
IUPAC Name2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
SMILESCOc1cc([N+](=O)[O-])c(CC#N)c([N+](=O)[O-])c1OC
InChIInChI=1S/C10H9N3O6/c1-18-8-5-7(12(14)15)6(3-4-11)9(13(16)17)10(8)19-2/h5H,3H2,1-2H3
InChIKeyJQIHALSAUMOCNI-UHFFFAOYSA-N
XLogP1.59
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

CID 160738129
CID 160738129
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
CID 53447012
2-(6-chloro-3-methoxy-2-nitrophenyl)acetonitrile
CID 171002897
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile (CID 4177696) is 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile is COc1cc([N+](=O)[O-])c(CC#N)c([N+](=O)[O-])c1OC.
What is the InChIKey of 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile?
The InChIKey is JQIHALSAUMOCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O6/c1-18-8-5-7(12(14)15)6(3-4-11)9(13(16)17)10(8)19-2/h5H,3H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile?
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile has a molecular weight of 267.20 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile is sourced from PubChem (CID 4177696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).