2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile

C10H10N2O4 — CID 91620311

IUPAC2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1CC#N
InChIInChI=1S/C10H10N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3H2,1-2H3
InChIKeyWZSZPJUSYAOQHG-UHFFFAOYSA-N
MW222.20 g/mol
LogP1.68
Rot. Bonds4

About 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile

2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile (PubChem CID 91620311) has the molecular formula C10H10N2O4 and a molecular weight of 222.20 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
PubChem CID91620311
Molecular FormulaC10H10N2O4
Molecular Weight222.20 g/mol
Exact Mass222.06
IUPAC Name2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
SMILESCOc1cc([N+](=O)[O-])c(OC)cc1CC#N
InChIInChI=1S/C10H10N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3H2,1-2H3
InChIKeyWZSZPJUSYAOQHG-UHFFFAOYSA-N
XLogP1.68
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.20
LogP ≤ 51.68
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-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
5-(bromomethyl)-4-methoxy-2-nitrobenzonitrile
CID 171020793
2-[6-(difluoromethyl)-5-methoxy-3-nitro-2-pyridinyl]acetonitrile
CID 118848485
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
CID 171008246
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
CID 59598723
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile?
The IUPAC name of 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile (CID 91620311) is 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile is COc1cc([N+](=O)[O-])c(OC)cc1CC#N.
What is the InChIKey of 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile?
The InChIKey is WZSZPJUSYAOQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile?
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile has a molecular weight of 222.20 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile is sourced from PubChem (CID 91620311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).