(6-anilino-5,8-dioxonaphthalen-1-yl) acetate

C18H13NO4 — CID 170895334

IUPAC(6-anilino-5,8-dioxonaphthalen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)C=C(Nc1ccccc1)C2=O
InChIInChI=1S/C18H13NO4/c1-11(20)23-16-9-5-8-13-17(16)15(21)10-14(18(13)22)19-12-6-3-2-4-7-12/h2-10,19H,1H3
InChIKeyXRQNVFZBYLCBLU-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.99
Rot. Bonds3

About (6-anilino-5,8-dioxonaphthalen-1-yl) acetate

(6-anilino-5,8-dioxonaphthalen-1-yl) acetate (PubChem CID 170895334) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (6-anilino-5,8-dioxonaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(6-anilino-5,8-dioxonaphthalen-1-yl) acetate
PubChem CID170895334
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(6-anilino-5,8-dioxonaphthalen-1-yl) acetate
SMILESCC(=O)Oc1cccc2c1C(=O)C=C(Nc1ccccc1)C2=O
InChIInChI=1S/C18H13NO4/c1-11(20)23-16-9-5-8-13-17(16)15(21)10-14(18(13)22)19-12-6-3-2-4-7-12/h2-10,19H,1H3
InChIKeyXRQNVFZBYLCBLU-UHFFFAOYSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1,4-dioxonaphthalen-2-yl)amino]phenyl] acetate
CID 10518794
2-anilino-8-hydroxynaphthalene-1,4-dione
CID 73355164
5-hydroxy-2-(4-hydroxyanilino)naphthalene-1,4-dione
CID 86231419
2-(3-anilinoanilino)naphthalene-1,4-dione
CID 35206766
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
methyl (9-oxofluoren-4-yl) carbonate
CID 67416838
2-(3-methylanilino)naphthalene-1,4-dione
CID 10515679
7-anilino-5,8-dioxonaphthalene-1-sulfonamide
CID 71726834
[7-methoxy-6-(3-methylbut-2-enyl)-5,8-dioxonaphthalen-1-yl] acetate
CID 23258621
[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
(2-iodo-1,3-dioxoisoindol-4-yl) acetate
CID 22119483
methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 170895316

Frequently Asked Questions

What is the IUPAC name of (6-anilino-5,8-dioxonaphthalen-1-yl) acetate?
The IUPAC name of (6-anilino-5,8-dioxonaphthalen-1-yl) acetate (CID 170895334) is (6-anilino-5,8-dioxonaphthalen-1-yl) acetate.
What is the SMILES notation for (6-anilino-5,8-dioxonaphthalen-1-yl) acetate?
The canonical SMILES for (6-anilino-5,8-dioxonaphthalen-1-yl) acetate is CC(=O)Oc1cccc2c1C(=O)C=C(Nc1ccccc1)C2=O.
What is the InChIKey of (6-anilino-5,8-dioxonaphthalen-1-yl) acetate?
The InChIKey is XRQNVFZBYLCBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-11(20)23-16-9-5-8-13-17(16)15(21)10-14(18(13)22)19-12-6-3-2-4-7-12/h2-10,19H,1H3.
What are the key properties of (6-anilino-5,8-dioxonaphthalen-1-yl) acetate?
(6-anilino-5,8-dioxonaphthalen-1-yl) acetate has a molecular weight of 307.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-anilino-5,8-dioxonaphthalen-1-yl) acetate is sourced from PubChem (CID 170895334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).