2-(4-methoxy-3,5-dinitrophenyl)acetonitrile

C9H7N3O5 — CID 75487655

IUPAC2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
SMILESCOc1c([N+](=O)[O-])cc(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O5/c1-17-9-7(11(13)14)4-6(2-3-10)5-8(9)12(15)16/h4-5H,2H2,1H3
InChIKeyMBJXYTAJMZJBHZ-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.58
Rot. Bonds4

About 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile

2-(4-methoxy-3,5-dinitrophenyl)acetonitrile (PubChem CID 75487655) has the molecular formula C9H7N3O5 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
PubChem CID75487655
Molecular FormulaC9H7N3O5
Molecular Weight237.17 g/mol
Exact Mass237.04
IUPAC Name2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
SMILESCOc1c([N+](=O)[O-])cc(CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O5/c1-17-9-7(11(13)14)4-6(2-3-10)5-8(9)12(15)16/h4-5H,2H2,1H3
InChIKeyMBJXYTAJMZJBHZ-UHFFFAOYSA-N
XLogP1.58
TPSA119.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
2-(3,5-diiodo-4-methoxyphenyl)acetonitrile
CID 90143526

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile?
The IUPAC name of 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile (CID 75487655) is 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile?
The canonical SMILES for 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile is COc1c([N+](=O)[O-])cc(CC#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile?
The InChIKey is MBJXYTAJMZJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5/c1-17-9-7(11(13)14)4-6(2-3-10)5-8(9)12(15)16/h4-5H,2H2,1H3.
What are the key properties of 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile?
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile has a molecular weight of 237.17 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3,5-dinitrophenyl)acetonitrile is sourced from PubChem (CID 75487655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).