1-(3-azidoprop-1-ynyl)-3-chlorobenzene

C9H6ClN3 — CID 150387081

IUPAC1-(3-azidoprop-1-ynyl)-3-chlorobenzene
SMILES[N-]=[N+]=NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C9H6ClN3/c10-9-5-1-3-8(7-9)4-2-6-12-13-11/h1,3,5,7H,6H2
InChIKeyHAXNPCFSMJZVHQ-UHFFFAOYSA-N
MW191.62 g/mol
LogP3.00
Rot. Bonds1

About 1-(3-azidoprop-1-ynyl)-3-chlorobenzene

1-(3-azidoprop-1-ynyl)-3-chlorobenzene (PubChem CID 150387081) has the molecular formula C9H6ClN3 and a molecular weight of 191.62 g/mol. Its IUPAC name is 1-(3-azidoprop-1-ynyl)-3-chlorobenzene.

Molecular Properties

Compound Name1-(3-azidoprop-1-ynyl)-3-chlorobenzene
PubChem CID150387081
Molecular FormulaC9H6ClN3
Molecular Weight191.62 g/mol
Exact Mass191.03
IUPAC Name1-(3-azidoprop-1-ynyl)-3-chlorobenzene
SMILES[N-]=[N+]=NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C9H6ClN3/c10-9-5-1-3-8(7-9)4-2-6-12-13-11/h1,3,5,7H,6H2
InChIKeyHAXNPCFSMJZVHQ-UHFFFAOYSA-N
XLogP3.00
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 53.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidoprop-1-ynyl)-3-chlorobenzene?
The IUPAC name of 1-(3-azidoprop-1-ynyl)-3-chlorobenzene (CID 150387081) is 1-(3-azidoprop-1-ynyl)-3-chlorobenzene.
What is the SMILES notation for 1-(3-azidoprop-1-ynyl)-3-chlorobenzene?
The canonical SMILES for 1-(3-azidoprop-1-ynyl)-3-chlorobenzene is [N-]=[N+]=NCC#Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-azidoprop-1-ynyl)-3-chlorobenzene?
The InChIKey is HAXNPCFSMJZVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3/c10-9-5-1-3-8(7-9)4-2-6-12-13-11/h1,3,5,7H,6H2.
What are the key properties of 1-(3-azidoprop-1-ynyl)-3-chlorobenzene?
1-(3-azidoprop-1-ynyl)-3-chlorobenzene has a molecular weight of 191.62 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidoprop-1-ynyl)-3-chlorobenzene is sourced from PubChem (CID 150387081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).