2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene

C16H12ClN3 — CID 164677078

IUPAC2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene
SMILESCc1cccc(C#CCc2cccc(Cl)c2N=[N+]=[N-])c1
InChIInChI=1S/C16H12ClN3/c1-12-5-2-6-13(11-12)7-3-8-14-9-4-10-15(17)16(14)19-20-18/h2,4-6,9-11H,8H2,1H3
InChIKeyBJVVUDWFXCMKGA-UHFFFAOYSA-N
MW281.75 g/mol
LogP5.18
Rot. Bonds2

About 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene

2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene (PubChem CID 164677078) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene.

Molecular Properties

Compound Name2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene
PubChem CID164677078
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene
SMILESCc1cccc(C#CCc2cccc(Cl)c2N=[N+]=[N-])c1
InChIInChI=1S/C16H12ClN3/c1-12-5-2-6-13(11-12)7-3-8-14-9-4-10-15(17)16(14)19-20-18/h2,4-6,9-11H,8H2,1H3
InChIKeyBJVVUDWFXCMKGA-UHFFFAOYSA-N
XLogP5.18
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.75
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene?
The IUPAC name of 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene (CID 164677078) is 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene.
What is the SMILES notation for 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene?
The canonical SMILES for 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene is Cc1cccc(C#CCc2cccc(Cl)c2N=[N+]=[N-])c1.
What is the InChIKey of 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene?
The InChIKey is BJVVUDWFXCMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c1-12-5-2-6-13(11-12)7-3-8-14-9-4-10-15(17)16(14)19-20-18/h2,4-6,9-11H,8H2,1H3.
What are the key properties of 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene?
2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene has a molecular weight of 281.75 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-chloro-3-[3-(3-methylphenyl)prop-2-ynyl]benzene is sourced from PubChem (CID 164677078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).