2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran

C9H8ClN3O — CID 66362547

IUPAC2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILES[N-]=[N+]=NCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C9H8ClN3O/c10-7-1-2-9-6(3-7)4-8(14-9)5-12-13-11/h1-3,8H,4-5H2
InChIKeyNHAWSUSTZONVLW-UHFFFAOYSA-N
MW209.64 g/mol
LogP2.95
Rot. Bonds2

About 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran

2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran (PubChem CID 66362547) has the molecular formula C9H8ClN3O and a molecular weight of 209.64 g/mol. Its IUPAC name is 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
PubChem CID66362547
Molecular FormulaC9H8ClN3O
Molecular Weight209.64 g/mol
Exact Mass209.04
IUPAC Name2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
SMILES[N-]=[N+]=NCC1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C9H8ClN3O/c10-7-1-2-9-6(3-7)4-8(14-9)5-12-13-11/h1-3,8H,4-5H2
InChIKeyNHAWSUSTZONVLW-UHFFFAOYSA-N
XLogP2.95
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.64
LogP ≤ 52.95
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

(2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile
CID 94046378
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran
CID 90748480
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
2-(azidomethyl)-7-(5-chloro-2-methylphenyl)-5-fluoro-2,3-dihydro-1-benzofuran
CID 86604656
5-chloro-2-(phenylselanylmethyl)-2,3-dihydro-1-benzofuran
CID 56961244
2-(azidomethyl)-5-chloro-7-thiophen-3-yl-2,3-dihydro-1-benzofuran
CID 86599109
(2S)-2-bromo-5-chloro-2,3-dihydro-1-benzofuran
CID 142930046
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-chlorophenyl)methyl]methanamine
CID 66391607
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol
CID 107771287
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol
CID 79682199

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran (CID 66362547) is 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran is [N-]=[N+]=NCC1Cc2cc(Cl)ccc2O1.
What is the InChIKey of 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran?
The InChIKey is NHAWSUSTZONVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O/c10-7-1-2-9-6(3-7)4-8(14-9)5-12-13-11/h1-3,8H,4-5H2.
What are the key properties of 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran?
2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran has a molecular weight of 209.64 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66362547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).