4-azido-4-phenylbutanenitrile

C10H10N4 — CID 150477544

IUPAC4-azido-4-phenylbutanenitrile
SMILESN#CCCC(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C10H10N4/c11-8-4-7-10(13-14-12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7H2
InChIKeyHTCQEVZKIQRNEU-UHFFFAOYSA-N
MW186.22 g/mol
LogP3.34
Rot. Bonds4

About 4-azido-4-phenylbutanenitrile

4-azido-4-phenylbutanenitrile (PubChem CID 150477544) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is 4-azido-4-phenylbutanenitrile.

Molecular Properties

Compound Name4-azido-4-phenylbutanenitrile
PubChem CID150477544
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name4-azido-4-phenylbutanenitrile
SMILESN#CCCC(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C10H10N4/c11-8-4-7-10(13-14-12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7H2
InChIKeyHTCQEVZKIQRNEU-UHFFFAOYSA-N
XLogP3.34
TPSA72.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
(1-azido-2-chloroethyl)benzene
CID 13032303
4-iodo-4-phenylbutanenitrile
CID 57240454
4-azidopentanenitrile
CID 20505518
[azido(fluoro)methyl]benzene
CID 123240072
4-(dimethylamino)-4-phenylbutanenitrile
CID 116910022
[(1S)-1-azido-2-but-2-ynoxyethyl]benzene
CID 42611443
7-methyl-4-phenylnonanenitrile
CID 155426890
azido(phenyl)methanol
CID 59611949
[azido(phenyl)methyl]benzene;molecular hydrogen
CID 167689776
4-(dimethylamino)-5,5-diphenylpentanenitrile
CID 70588560
1-azidoethylbenzene;rutherfordium
CID 164682977

Frequently Asked Questions

What is the IUPAC name of 4-azido-4-phenylbutanenitrile?
The IUPAC name of 4-azido-4-phenylbutanenitrile (CID 150477544) is 4-azido-4-phenylbutanenitrile.
What is the SMILES notation for 4-azido-4-phenylbutanenitrile?
The canonical SMILES for 4-azido-4-phenylbutanenitrile is N#CCCC(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of 4-azido-4-phenylbutanenitrile?
The InChIKey is HTCQEVZKIQRNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4/c11-8-4-7-10(13-14-12)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7H2.
What are the key properties of 4-azido-4-phenylbutanenitrile?
4-azido-4-phenylbutanenitrile has a molecular weight of 186.22 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-4-phenylbutanenitrile is sourced from PubChem (CID 150477544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).