2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran

C13H15N3O — CID 90748480

IUPAC2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran
SMILES[N-]=[N+]=NCC1Cc2cc3c(cc2O1)CCCC3
InChIInChI=1S/C13H15N3O/c14-16-15-8-12-6-11-5-9-3-1-2-4-10(9)7-13(11)17-12/h5,7,12H,1-4,6,8H2
InChIKeySENOJWUYOGZUSB-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.18
Rot. Bonds2

About 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran

2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran (PubChem CID 90748480) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran.

Molecular Properties

Compound Name2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran
PubChem CID90748480
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran
SMILES[N-]=[N+]=NCC1Cc2cc3c(cc2O1)CCCC3
InChIInChI=1S/C13H15N3O/c14-16-15-8-12-6-11-5-9-3-1-2-4-10(9)7-13(11)17-12/h5,7,12H,1-4,6,8H2
InChIKeySENOJWUYOGZUSB-UHFFFAOYSA-N
XLogP3.18
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.18
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

2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 66362547
(2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile
CID 94046378
2-bromo-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran
CID 152517022
6-(azidomethyl)oxan-2-one
CID 10583002
2-(azidomethyl)-5-ethyl-7-phenyl-2,3-dihydro-1-benzofuran
CID 86599266
[2-(azidomethyl)-2,3-dihydro-1-benzofuran-7-yl]boronic acid
CID 86236191
2-(azidomethyl)-7-methoxy-2,3-dihydro-1-benzofuran
CID 86599172
2-(azidomethyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 86599211
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
2-(azidomethyl)-2,3-dihydrobenzo[g][1]benzofuran-4,5-dione
CID 129075244
2-(azidomethyl)-2,6-dihydro-1H-furo[3,2-f]quinolin-7-one
CID 23369706

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran?
The IUPAC name of 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran (CID 90748480) is 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran.
What is the SMILES notation for 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran?
The canonical SMILES for 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran is [N-]=[N+]=NCC1Cc2cc3c(cc2O1)CCCC3.
What is the InChIKey of 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran?
The InChIKey is SENOJWUYOGZUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-16-15-8-12-6-11-5-9-3-1-2-4-10(9)7-13(11)17-12/h5,7,12H,1-4,6,8H2.
What are the key properties of 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran?
2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran has a molecular weight of 229.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran is sourced from PubChem (CID 90748480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).