2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione

C8H6N6O2 — CID 140605602

IUPAC2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione
SMILES[N-]=[N+]=NCC1=CC(=O)C(CN=[N+]=[N-])=CC1=O
InChIInChI=1S/C8H6N6O2/c9-13-11-3-5-1-7(15)6(2-8(5)16)4-12-14-10/h1-2H,3-4H2
InChIKeyWXLOIANLECIMNU-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.61
Rot. Bonds4

About 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione

2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 140605602) has the molecular formula C8H6N6O2 and a molecular weight of 218.18 g/mol. Its IUPAC name is 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID140605602
Molecular FormulaC8H6N6O2
Molecular Weight218.18 g/mol
Exact Mass218.06
IUPAC Name2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione
SMILES[N-]=[N+]=NCC1=CC(=O)C(CN=[N+]=[N-])=CC1=O
InChIInChI=1S/C8H6N6O2/c9-13-11-3-5-1-7(15)6(2-8(5)16)4-12-14-10/h1-2H,3-4H2
InChIKeyWXLOIANLECIMNU-UHFFFAOYSA-N
XLogP1.61
TPSA131.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-azidoethyl)furan-2,5-dione
CID 134248877
CID 25242014
CID 25242014
2-(azidomethyl)-1,3,5-trichlorobenzene
CID 151190650
6-(azidomethyl)bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174537571
4-(azidomethyl)-5-(nitrosomethyl)-1,3-dioxol-2-one
CID 122448192
4-(azidomethyl)benzaldehyde
CID 57444853
2-[4-(azidomethyl)phenyl]propanal
CID 123611032
1-(azidomethyl)-4-(chloromethyl)benzene
CID 102388598
1-(azidomethyl)-4-fluorobenzene
CID 11205864
2-[2-(azidomethyl)phenyl]acetaldehyde
CID 91527189
9-(azidomethyl)-10-methylanthracene
CID 123541544
1-(azidomethyl)-2,3,4,5,6-pentafluorobenzene
CID 6424875

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione (CID 140605602) is 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione is [N-]=[N+]=NCC1=CC(=O)C(CN=[N+]=[N-])=CC1=O.
What is the InChIKey of 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is WXLOIANLECIMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N6O2/c9-13-11-3-5-1-7(15)6(2-8(5)16)4-12-14-10/h1-2H,3-4H2.
What are the key properties of 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione?
2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 218.18 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(azidomethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 140605602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).