4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile

C14H7FN6O2 — CID 18199976

IUPAC4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(-n2nnc(-c3cccc(F)c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7FN6O2/c15-11-3-1-2-10(7-11)14-17-19-20(18-14)12-5-4-9(8-16)6-13(12)21(22)23/h1-7H
InChIKeyDDPRGHCMAZADMY-UHFFFAOYSA-N
MW310.25 g/mol
LogP2.25
Rot. Bonds3

About 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile

4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile (PubChem CID 18199976) has the molecular formula C14H7FN6O2 and a molecular weight of 310.25 g/mol. Its IUPAC name is 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile
PubChem CID18199976
Molecular FormulaC14H7FN6O2
Molecular Weight310.25 g/mol
Exact Mass310.06
IUPAC Name4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile
SMILESN#Cc1ccc(-n2nnc(-c3cccc(F)c3)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H7FN6O2/c15-11-3-1-2-10(7-11)14-17-19-20(18-14)12-5-4-9(8-16)6-13(12)21(22)23/h1-7H
InChIKeyDDPRGHCMAZADMY-UHFFFAOYSA-N
XLogP2.25
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile (CID 18199976) is 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile is N#Cc1ccc(-n2nnc(-c3cccc(F)c3)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile?
The InChIKey is DDPRGHCMAZADMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN6O2/c15-11-3-1-2-10(7-11)14-17-19-20(18-14)12-5-4-9(8-16)6-13(12)21(22)23/h1-7H.
What are the key properties of 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile?
4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile has a molecular weight of 310.25 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 18199976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).