5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile

C9H10N2O2 — CID 100963230

IUPAC5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile
SMILESCCC1=CC=C([N+](=O)[O-])C(C#N)C1
InChIInChI=1S/C9H10N2O2/c1-2-7-3-4-9(11(12)13)8(5-7)6-10/h3-4,8H,2,5H2,1H3
InChIKeyRAUFWTRLUFQIAY-UHFFFAOYSA-N
MW178.19 g/mol
LogP2.03
Rot. Bonds2

About 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile

5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 100963230) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile
PubChem CID100963230
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile
SMILESCCC1=CC=C([N+](=O)[O-])C(C#N)C1
InChIInChI=1S/C9H10N2O2/c1-2-7-3-4-9(11(12)13)8(5-7)6-10/h3-4,8H,2,5H2,1H3
InChIKeyRAUFWTRLUFQIAY-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 ≤ 500178.19
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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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile (CID 100963230) is 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile is CCC1=CC=C([N+](=O)[O-])C(C#N)C1.
What is the InChIKey of 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is RAUFWTRLUFQIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-7-3-4-9(11(12)13)8(5-7)6-10/h3-4,8H,2,5H2,1H3.
What are the key properties of 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile?
5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 178.19 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 5-ethyl-2-nitrocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 100963230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).