2-ethyl-4-nitrobenzonitrile

C9H8N2O2 — CID 67236310

IUPAC2-ethyl-4-nitrobenzonitrile
SMILESCCc1cc([N+](=O)[O-])ccc1C#N
InChIInChI=1S/C9H8N2O2/c1-2-7-5-9(11(12)13)4-3-8(7)6-10/h3-5H,2H2,1H3
InChIKeyQPCCFSXLLQTEDD-UHFFFAOYSA-N
MW176.17 g/mol
LogP2.03
Rot. Bonds2

About 2-ethyl-4-nitrobenzonitrile

2-ethyl-4-nitrobenzonitrile (PubChem CID 67236310) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-ethyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-ethyl-4-nitrobenzonitrile
PubChem CID67236310
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name2-ethyl-4-nitrobenzonitrile
SMILESCCc1cc([N+](=O)[O-])ccc1C#N
InChIInChI=1S/C9H8N2O2/c1-2-7-5-9(11(12)13)4-3-8(7)6-10/h3-5H,2H2,1H3
InChIKeyQPCCFSXLLQTEDD-UHFFFAOYSA-N
XLogP2.03
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-4-nitrophenyl) cyanate
CID 21494859
2-cyano-N-(2-ethyl-4-nitrophenyl)acetamide
CID 91681073
4-nitro-2-propylaniline
CID 21492038
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-cyano-4-nitrophenolate
CID 15373227
2-ethyl-5-nitrophenol
CID 18980077
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2-ethyl-4-nitrobenzamide
CID 22004501

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-nitrobenzonitrile?
The IUPAC name of 2-ethyl-4-nitrobenzonitrile (CID 67236310) is 2-ethyl-4-nitrobenzonitrile.
What is the SMILES notation for 2-ethyl-4-nitrobenzonitrile?
The canonical SMILES for 2-ethyl-4-nitrobenzonitrile is CCc1cc([N+](=O)[O-])ccc1C#N.
What is the InChIKey of 2-ethyl-4-nitrobenzonitrile?
The InChIKey is QPCCFSXLLQTEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-2-7-5-9(11(12)13)4-3-8(7)6-10/h3-5H,2H2,1H3.
What are the key properties of 2-ethyl-4-nitrobenzonitrile?
2-ethyl-4-nitrobenzonitrile has a molecular weight of 176.17 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-nitrobenzonitrile is sourced from PubChem (CID 67236310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).