2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole

C17H14ClN3O3 — CID 90950888

IUPAC2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole
SMILESCOc1ccccc1-c1cc(Cl)c(C2OC=CO2)c(CN=[N+]=[N-])c1
InChIInChI=1S/C17H14ClN3O3/c1-22-15-5-3-2-4-13(15)11-8-12(10-20-21-19)16(14(18)9-11)17-23-6-7-24-17/h2-9,17H,10H2,1H3
InChIKeyNPFRVJPWZFTHQV-UHFFFAOYSA-N
MW343.77 g/mol
LogP5.34
Rot. Bonds5

About 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole

2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole (PubChem CID 90950888) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole.

Molecular Properties

Compound Name2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole
PubChem CID90950888
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole
SMILESCOc1ccccc1-c1cc(Cl)c(C2OC=CO2)c(CN=[N+]=[N-])c1
InChIInChI=1S/C17H14ClN3O3/c1-22-15-5-3-2-4-13(15)11-8-12(10-20-21-19)16(14(18)9-11)17-23-6-7-24-17/h2-9,17H,10H2,1H3
InChIKeyNPFRVJPWZFTHQV-UHFFFAOYSA-N
XLogP5.34
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.77
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole?
The IUPAC name of 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole (CID 90950888) is 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole.
What is the SMILES notation for 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole?
The canonical SMILES for 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole is COc1ccccc1-c1cc(Cl)c(C2OC=CO2)c(CN=[N+]=[N-])c1.
What is the InChIKey of 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole?
The InChIKey is NPFRVJPWZFTHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-22-15-5-3-2-4-13(15)11-8-12(10-20-21-19)16(14(18)9-11)17-23-6-7-24-17/h2-9,17H,10H2,1H3.
What are the key properties of 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole?
2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole has a molecular weight of 343.77 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azidomethyl)-6-chloro-4-(2-methoxyphenyl)phenyl]-1,3-dioxole is sourced from PubChem (CID 90950888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).