2-[4-(diazidomethyl)phenyl]benzonitrile

C14H9N7 — CID 169439504

IUPAC2-[4-(diazidomethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(C(N=[N+]=[N-])N=[N+]=[N-])cc1
InChIInChI=1S/C14H9N7/c15-9-12-3-1-2-4-13(12)10-5-7-11(8-6-10)14(18-20-16)19-21-17/h1-8,14H
InChIKeySJVPTXUCMPCEGO-UHFFFAOYSA-N
MW275.28 g/mol
LogP4.84
Rot. Bonds4

About 2-[4-(diazidomethyl)phenyl]benzonitrile

2-[4-(diazidomethyl)phenyl]benzonitrile (PubChem CID 169439504) has the molecular formula C14H9N7 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[4-(diazidomethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-(diazidomethyl)phenyl]benzonitrile
PubChem CID169439504
Molecular FormulaC14H9N7
Molecular Weight275.28 g/mol
Exact Mass275.09
IUPAC Name2-[4-(diazidomethyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(C(N=[N+]=[N-])N=[N+]=[N-])cc1
InChIInChI=1S/C14H9N7/c15-9-12-3-1-2-4-13(12)10-5-7-11(8-6-10)14(18-20-16)19-21-17/h1-8,14H
InChIKeySJVPTXUCMPCEGO-UHFFFAOYSA-N
XLogP4.84
TPSA121.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diazidomethyl)phenyl]benzonitrile?
The IUPAC name of 2-[4-(diazidomethyl)phenyl]benzonitrile (CID 169439504) is 2-[4-(diazidomethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[4-(diazidomethyl)phenyl]benzonitrile?
The canonical SMILES for 2-[4-(diazidomethyl)phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(C(N=[N+]=[N-])N=[N+]=[N-])cc1.
What is the InChIKey of 2-[4-(diazidomethyl)phenyl]benzonitrile?
The InChIKey is SJVPTXUCMPCEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7/c15-9-12-3-1-2-4-13(12)10-5-7-11(8-6-10)14(18-20-16)19-21-17/h1-8,14H.
What are the key properties of 2-[4-(diazidomethyl)phenyl]benzonitrile?
2-[4-(diazidomethyl)phenyl]benzonitrile has a molecular weight of 275.28 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diazidomethyl)phenyl]benzonitrile is sourced from PubChem (CID 169439504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).