(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone

C13H8N6O4 — CID 150802254

IUPAC(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone
SMILES[N-]=[N+]=Nc1c(O)c(O)c(O)c(C(=O)c2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C13H8N6O4/c14-18-16-8-7(10(20)6-4-2-1-3-5-6)11(21)13(23)12(22)9(8)17-19-15/h1-5,21-23H
InChIKeyKGCRLPITKGLQFY-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.92
Rot. Bonds4

About (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone

(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone (PubChem CID 150802254) has the molecular formula C13H8N6O4 and a molecular weight of 312.25 g/mol. Its IUPAC name is (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone
PubChem CID150802254
Molecular FormulaC13H8N6O4
Molecular Weight312.25 g/mol
Exact Mass312.06
IUPAC Name(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone
SMILES[N-]=[N+]=Nc1c(O)c(O)c(O)c(C(=O)c2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C13H8N6O4/c14-18-16-8-7(10(20)6-4-2-1-3-5-6)11(21)13(23)12(22)9(8)17-19-15/h1-5,21-23H
InChIKeyKGCRLPITKGLQFY-UHFFFAOYSA-N
XLogP3.92
TPSA175.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione
CID 174502620
1-(4-azidophenyl)-2-phenylethane-1,2-dione
CID 89499580
phenyl-(2,3,4-trihydroxy-5,6-diphenylphenyl)methanone
CID 172846091
diphenylmethanone
CID 3102
1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone
CID 89499579
2-benzoyl-3,4,5,6-tetrahydroxybenzenesulfonic acid
CID 22357386
1-[4-[(2-azido-3-phenylphenyl)diazenyl]phenyl]ethanone
CID 141272369
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
benzoyl azide;hydrochloride
CID 174620684

Frequently Asked Questions

What is the IUPAC name of (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone?
The IUPAC name of (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone (CID 150802254) is (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone.
What is the SMILES notation for (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone?
The canonical SMILES for (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone is [N-]=[N+]=Nc1c(O)c(O)c(O)c(C(=O)c2ccccc2)c1N=[N+]=[N-].
What is the InChIKey of (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone?
The InChIKey is KGCRLPITKGLQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O4/c14-18-16-8-7(10(20)6-4-2-1-3-5-6)11(21)13(23)12(22)9(8)17-19-15/h1-5,21-23H.
What are the key properties of (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone?
(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone has a molecular weight of 312.25 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone is sourced from PubChem (CID 150802254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).