2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran

C24H23N3O — CID 174555957

IUPAC2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran
SMILESC1=CCOC=C1.[N-]=[N+]=NCC1CCc2c(ccc3c2ccc2ccccc23)C1
InChIInChI=1S/C19H17N3.C5H6O/c20-22-21-12-13-5-8-17-15(11-13)7-10-18-16-4-2-1-3-14(16)6-9-19(17)18;1-2-4-6-5-3-1/h1-4,6-7,9-10,13H,5,8,11-12H2;1-4H,5H2
InChIKeyGONWEQBUVNRFBR-UHFFFAOYSA-N
MW369.47 g/mol
LogP6.49
Rot. Bonds2

About 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran

2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran (PubChem CID 174555957) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran.

Molecular Properties

Compound Name2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran
PubChem CID174555957
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran
SMILESC1=CCOC=C1.[N-]=[N+]=NCC1CCc2c(ccc3c2ccc2ccccc23)C1
InChIInChI=1S/C19H17N3.C5H6O/c20-22-21-12-13-5-8-17-15(11-13)7-10-18-16-4-2-1-3-14(16)6-9-19(17)18;1-2-4-6-5-3-1/h1-4,6-7,9-10,13H,5,8,11-12H2;1-4H,5H2
InChIKeyGONWEQBUVNRFBR-UHFFFAOYSA-N
XLogP6.49
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 56.49
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2H-pyran;1,2,3,4-tetrahydrochrysene;hydrofluoride
CID 174900500
2-[3-(4-bromophenyl)prop-2-enylsulfonylmethyl]-1,2,3,4-tetrahydrochrysene;2H-pyran
CID 174576423
3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174528135
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
2-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174535991
furan;2-methyl-1,2,3,4-tetrahydrochrysene
CID 174285203
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
4-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene;2H-pyran
CID 174819052
2-(3,4-difluorophenyl)-1,2,3,4-tetrahydrochrysene
CID 174891211
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran?
The IUPAC name of 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran (CID 174555957) is 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran.
What is the SMILES notation for 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran?
The canonical SMILES for 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran is C1=CCOC=C1.[N-]=[N+]=NCC1CCc2c(ccc3c2ccc2ccccc23)C1.
What is the InChIKey of 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran?
The InChIKey is GONWEQBUVNRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3.C5H6O/c20-22-21-12-13-5-8-17-15(11-13)7-10-18-16-4-2-1-3-14(16)6-9-19(17)18;1-2-4-6-5-3-1/h1-4,6-7,9-10,13H,5,8,11-12H2;1-4H,5H2.
What are the key properties of 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran?
2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran has a molecular weight of 369.47 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-1,2,3,4-tetrahydrochrysene;2H-pyran is sourced from PubChem (CID 174555957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).