1-azido-4-(3-methylbut-1-en-2-yl)benzene

C11H13N3 — CID 118074417

IUPAC1-azido-4-(3-methylbut-1-en-2-yl)benzene
SMILESC=C(c1ccc(N=[N+]=[N-])cc1)C(C)C
InChIInChI=1S/C11H13N3/c1-8(2)9(3)10-4-6-11(7-5-10)13-14-12/h4-8H,3H2,1-2H3
InChIKeyXKZTXZMQVNQTIX-UHFFFAOYSA-N
MW187.25 g/mol
LogP4.30
Rot. Bonds3

About 1-azido-4-(3-methylbut-1-en-2-yl)benzene

1-azido-4-(3-methylbut-1-en-2-yl)benzene (PubChem CID 118074417) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 1-azido-4-(3-methylbut-1-en-2-yl)benzene.

Molecular Properties

Compound Name1-azido-4-(3-methylbut-1-en-2-yl)benzene
PubChem CID118074417
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name1-azido-4-(3-methylbut-1-en-2-yl)benzene
SMILESC=C(c1ccc(N=[N+]=[N-])cc1)C(C)C
InChIInChI=1S/C11H13N3/c1-8(2)9(3)10-4-6-11(7-5-10)13-14-12/h4-8H,3H2,1-2H3
InChIKeyXKZTXZMQVNQTIX-UHFFFAOYSA-N
XLogP4.30
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

Analyze 1-azido-4-(3-methylbut-1-en-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azido-4-(3-methylbut-1-en-2-yl)benzene?
The IUPAC name of 1-azido-4-(3-methylbut-1-en-2-yl)benzene (CID 118074417) is 1-azido-4-(3-methylbut-1-en-2-yl)benzene.
What is the SMILES notation for 1-azido-4-(3-methylbut-1-en-2-yl)benzene?
The canonical SMILES for 1-azido-4-(3-methylbut-1-en-2-yl)benzene is C=C(c1ccc(N=[N+]=[N-])cc1)C(C)C.
What is the InChIKey of 1-azido-4-(3-methylbut-1-en-2-yl)benzene?
The InChIKey is XKZTXZMQVNQTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-8(2)9(3)10-4-6-11(7-5-10)13-14-12/h4-8H,3H2,1-2H3.
What are the key properties of 1-azido-4-(3-methylbut-1-en-2-yl)benzene?
1-azido-4-(3-methylbut-1-en-2-yl)benzene has a molecular weight of 187.25 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-4-(3-methylbut-1-en-2-yl)benzene is sourced from PubChem (CID 118074417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).