2-ethoxy-3,5-dinitrobenzonitrile

C9H7N3O5 — CID 4527967

IUPAC2-ethoxy-3,5-dinitrobenzonitrile
SMILESCCOc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O5/c1-2-17-9-6(5-10)3-7(11(13)14)4-8(9)12(15)16/h3-4H,2H2,1H3
InChIKeyYHGJVIFBXCFQRM-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.77
Rot. Bonds4

About 2-ethoxy-3,5-dinitrobenzonitrile

2-ethoxy-3,5-dinitrobenzonitrile (PubChem CID 4527967) has the molecular formula C9H7N3O5 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-ethoxy-3,5-dinitrobenzonitrile.

Molecular Properties

Compound Name2-ethoxy-3,5-dinitrobenzonitrile
PubChem CID4527967
Molecular FormulaC9H7N3O5
Molecular Weight237.17 g/mol
Exact Mass237.04
IUPAC Name2-ethoxy-3,5-dinitrobenzonitrile
SMILESCCOc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N3O5/c1-2-17-9-6(5-10)3-7(11(13)14)4-8(9)12(15)16/h3-4H,2H2,1H3
InChIKeyYHGJVIFBXCFQRM-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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

2-methyl-3,5-dinitrobenzonitrile
CID 23009745
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
5-tert-butyl-3-nitro-2-propoxybenzonitrile
CID 100586417
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
2-chloro-3,5-dinitrobenzonitrile
CID 4257451
5-cyano-2-ethoxy-3-nitrobenzenesulfonyl chloride
CID 172969761
3-methyl-5-nitro-2-prop-2-ynoxybenzonitrile
CID 100585113
(2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate
CID 10925536
3-ethoxy-4-hydroxy-2-nitrobenzonitrile
CID 2990368
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,5-dinitrobenzonitrile?
The IUPAC name of 2-ethoxy-3,5-dinitrobenzonitrile (CID 4527967) is 2-ethoxy-3,5-dinitrobenzonitrile.
What is the SMILES notation for 2-ethoxy-3,5-dinitrobenzonitrile?
The canonical SMILES for 2-ethoxy-3,5-dinitrobenzonitrile is CCOc1c(C#N)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-ethoxy-3,5-dinitrobenzonitrile?
The InChIKey is YHGJVIFBXCFQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5/c1-2-17-9-6(5-10)3-7(11(13)14)4-8(9)12(15)16/h3-4H,2H2,1H3.
What are the key properties of 2-ethoxy-3,5-dinitrobenzonitrile?
2-ethoxy-3,5-dinitrobenzonitrile has a molecular weight of 237.17 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3,5-dinitrobenzonitrile is sourced from PubChem (CID 4527967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).