(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione

C23H14N6O6 — CID 174502620

IUPAC(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione
SMILESO=C1C=Cc2ccccc2C1=O.[N-]=[N+]=Nc1c(O)c(O)c(O)c(C(=O)c2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C13H8N6O4.C10H6O2/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;11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-5,21-23H;1-6H
InChIKeyKCKGSUJXQAJBLV-UHFFFAOYSA-N
MW470.40 g/mol
LogP5.38
Rot. Bonds4

About (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione

(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione (PubChem CID 174502620) has the molecular formula C23H14N6O6 and a molecular weight of 470.40 g/mol. Its IUPAC name is (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione.

Molecular Properties

Compound Name(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione
PubChem CID174502620
Molecular FormulaC23H14N6O6
Molecular Weight470.40 g/mol
Exact Mass470.10
IUPAC Name(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione
SMILESO=C1C=Cc2ccccc2C1=O.[N-]=[N+]=Nc1c(O)c(O)c(O)c(C(=O)c2ccccc2)c1N=[N+]=[N-]
InChIInChI=1S/C13H8N6O4.C10H6O2/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;11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-5,21-23H;1-6H
InChIKeyKCKGSUJXQAJBLV-UHFFFAOYSA-N
XLogP5.38
TPSA209.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.40
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione?
The IUPAC name of (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione (CID 174502620) is (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione.
What is the SMILES notation for (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione?
The canonical SMILES for (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione is O=C1C=Cc2ccccc2C1=O.[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;naphthalene-1,2-dione?
The InChIKey is KCKGSUJXQAJBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O4.C10H6O2/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;11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-5,21-23H;1-6H.
What are the key properties of (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione?
(2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione has a molecular weight of 470.40 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diazido-4,5,6-trihydroxyphenyl)-phenylmethanone;naphthalene-1,2-dione is sourced from PubChem (CID 174502620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).