4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile

C10H7FN2O3 — CID 130270711

IUPAC4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(OC2CC2)cc1F
InChIInChI=1S/C10H7FN2O3/c11-8-4-10(16-7-1-2-7)9(13(14)15)3-6(8)5-12/h3-4,7H,1-2H2
InChIKeyBWHFDZRXORLVJU-UHFFFAOYSA-N
MW222.17 g/mol
LogP2.15
Rot. Bonds3

About 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile

4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile (PubChem CID 130270711) has the molecular formula C10H7FN2O3 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile
PubChem CID130270711
Molecular FormulaC10H7FN2O3
Molecular Weight222.17 g/mol
Exact Mass222.04
IUPAC Name4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(OC2CC2)cc1F
InChIInChI=1S/C10H7FN2O3/c11-8-4-10(16-7-1-2-7)9(13(14)15)3-6(8)5-12/h3-4,7H,1-2H2
InChIKeyBWHFDZRXORLVJU-UHFFFAOYSA-N
XLogP2.15
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile?
The IUPAC name of 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile (CID 130270711) is 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile.
What is the SMILES notation for 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile?
The canonical SMILES for 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])c(OC2CC2)cc1F.
What is the InChIKey of 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile?
The InChIKey is BWHFDZRXORLVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3/c11-8-4-10(16-7-1-2-7)9(13(14)15)3-6(8)5-12/h3-4,7H,1-2H2.
What are the key properties of 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile?
4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile has a molecular weight of 222.17 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyloxy-2-fluoro-5-nitrobenzonitrile is sourced from PubChem (CID 130270711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).