1-(1,2-diazidoethyl)-4-methylbenzene

C9H10N6 — CID 22555830

IUPAC1-(1,2-diazidoethyl)-4-methylbenzene
SMILESCc1ccc(C(CN=[N+]=[N-])N=[N+]=[N-])cc1
InChIInChI=1S/C9H10N6/c1-7-2-4-8(5-3-7)9(13-15-11)6-12-14-10/h2-5,9H,6H2,1H3
InChIKeyGMNGLCJPWCDVNJ-UHFFFAOYSA-N
MW202.22 g/mol
LogP3.66
Rot. Bonds4

About 1-(1,2-diazidoethyl)-4-methylbenzene

1-(1,2-diazidoethyl)-4-methylbenzene (PubChem CID 22555830) has the molecular formula C9H10N6 and a molecular weight of 202.22 g/mol. Its IUPAC name is 1-(1,2-diazidoethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1,2-diazidoethyl)-4-methylbenzene
PubChem CID22555830
Molecular FormulaC9H10N6
Molecular Weight202.22 g/mol
Exact Mass202.10
IUPAC Name1-(1,2-diazidoethyl)-4-methylbenzene
SMILESCc1ccc(C(CN=[N+]=[N-])N=[N+]=[N-])cc1
InChIInChI=1S/C9H10N6/c1-7-2-4-8(5-3-7)9(13-15-11)6-12-14-10/h2-5,9H,6H2,1H3
InChIKeyGMNGLCJPWCDVNJ-UHFFFAOYSA-N
XLogP3.66
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 53.66
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

1-(1-azidobutyl)-4-methylbenzene;1-(4-methylphenyl)butan-1-ol
CID 162117278
1-[(1R)-1-azidopropyl]-4-bromobenzene
CID 104853560
5-amino-5-(4-methylphenyl)pentan-2-one;5-azido-5-(4-methylphenyl)pentan-2-one
CID 158412418
[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylbenzene
CID 71206915
(1R)-2-azido-1-(4-phenylphenyl)ethanol
CID 83092866
1-[(1R)-1-azidopropyl]-3-methylbenzene
CID 130543467
1-methyl-4-(1-nitrosopropyl)benzene
CID 90998450
1-(1-azidopropan-2-yl)-4-chlorobenzene
CID 90211793
(1-azido-2-chloroethyl)benzene
CID 13032303
1-(1,3-diazidopropyl)-4-nitrobenzene
CID 11586833
2-azido-2-(3-methylphenyl)ethanol
CID 150053824

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-diazidoethyl)-4-methylbenzene?
The IUPAC name of 1-(1,2-diazidoethyl)-4-methylbenzene (CID 22555830) is 1-(1,2-diazidoethyl)-4-methylbenzene.
What is the SMILES notation for 1-(1,2-diazidoethyl)-4-methylbenzene?
The canonical SMILES for 1-(1,2-diazidoethyl)-4-methylbenzene is Cc1ccc(C(CN=[N+]=[N-])N=[N+]=[N-])cc1.
What is the InChIKey of 1-(1,2-diazidoethyl)-4-methylbenzene?
The InChIKey is GMNGLCJPWCDVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6/c1-7-2-4-8(5-3-7)9(13-15-11)6-12-14-10/h2-5,9H,6H2,1H3.
What are the key properties of 1-(1,2-diazidoethyl)-4-methylbenzene?
1-(1,2-diazidoethyl)-4-methylbenzene has a molecular weight of 202.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-diazidoethyl)-4-methylbenzene is sourced from PubChem (CID 22555830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).