5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one

C11H9NO4 — CID 135678056

IUPAC5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one
SMILES[H]/N=C1\C(OC)=CC(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C11H9NO4/c1-16-8-4-7(15)9-5(13)2-3-6(14)10(9)11(8)12/h2-4,12-14H,1H3/b12-11+
InChIKeyNWRKPBTVKCCCQX-VAWYXSNFSA-N
MW219.20 g/mol
LogP1.19
Rot. Bonds1

About 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one

5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one (PubChem CID 135678056) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one.

Molecular Properties

Compound Name5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one
PubChem CID135678056
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one
SMILES[H]/N=C1\C(OC)=CC(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C11H9NO4/c1-16-8-4-7(15)9-5(13)2-3-6(14)10(9)11(8)12/h2-4,12-14H,1H3/b12-11+
InChIKeyNWRKPBTVKCCCQX-VAWYXSNFSA-N
XLogP1.19
TPSA90.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5,8-dihydroxy-2-phosphanyloxynaphthalene-1,4-dione
CID 142847479
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
CID 23251770
6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
CID 146684220
(5E,6E)-5,6-di(ethylidene)-4-methoxycyclohex-3-ene-1,2-dione
CID 89131286
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 14237026
5,8-dihydroxy-2-[(1R)-1-hydroxy-4-methylpent-3-enyl]naphthalene-1,4-dione;methoxymethane
CID 174526528
5,8-dihydroxy-2,3-diiminonaphthalene-1,4-dione
CID 137177307
2-(diethylamino)-5,8-dihydroxynaphthalene-1,4-dione
CID 86084516
5,10-dihydroxy-2-methoxy-6-methylanthracene-1,4-dione
CID 625049

Frequently Asked Questions

What is the IUPAC name of 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one?
The IUPAC name of 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one (CID 135678056) is 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one.
What is the SMILES notation for 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one?
The canonical SMILES for 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one is [H]/N=C1\C(OC)=CC(=O)c2c(O)ccc(O)c21.
What is the InChIKey of 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one?
The InChIKey is NWRKPBTVKCCCQX-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H9NO4/c1-16-8-4-7(15)9-5(13)2-3-6(14)10(9)11(8)12/h2-4,12-14H,1H3/b12-11+.
What are the key properties of 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one?
5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one has a molecular weight of 219.20 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one is sourced from PubChem (CID 135678056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).