4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione

C18H13NO4 — CID 135784059

IUPAC4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione
SMILES[H]/N=C(/C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(OC)cc1
InChIInChI=1S/C18H13NO4/c1-23-11-8-6-10(7-9-11)15(19)14-16(20)12-4-2-3-5-13(12)17(21)18(14)22/h2-9,19-20H,1H3/b19-15+
InChIKeyJPJDNKJDNUQMHI-XDJHFCHBSA-N
MW307.31 g/mol
LogP2.80
Rot. Bonds3

About 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione

4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione (PubChem CID 135784059) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione
PubChem CID135784059
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione
SMILES[H]/N=C(/C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(OC)cc1
InChIInChI=1S/C18H13NO4/c1-23-11-8-6-10(7-9-11)15(19)14-16(20)12-4-2-3-5-13(12)17(21)18(14)22/h2-9,19-20H,1H3/b19-15+
InChIKeyJPJDNKJDNUQMHI-XDJHFCHBSA-N
XLogP2.80
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-phenylmethanimine
CID 10856767
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron
CID 175246431
1-hydroxy-3-oxoindene-2-carboximidamide
CID 137242051
1-hydroxy-N-[(4-methoxyphenyl)methyl]-3-oxoindene-2-carboximidoyl cyanide
CID 135418989
3-bromo-2-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-6-methoxynaphthalene-1,4-dione
CID 135411073
[4-[4-(benzenecarboximidoyl)phenoxy]phenyl]-phenylmethanimine
CID 102210990
3-(4-methoxybenzenecarboximidoyl)pyridin-2-amine
CID 87796835
2,3-bis(4-methoxyphenyl)inden-1-one
CID 10991496
methyl 9-oxofluorene-2-carboximidate
CID 163643317
3-(3,4-dimethoxyphenyl)-4-hydroxynaphthalene-1,2-dione
CID 10781237
(4-methoxyphenyl)-oxomethanesulfonyl chloride
CID 21104949

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione (CID 135784059) is 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione is [H]/N=C(/C1=C(O)c2ccccc2C(=O)C1=O)c1ccc(OC)cc1.
What is the InChIKey of 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione?
The InChIKey is JPJDNKJDNUQMHI-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H13NO4/c1-23-11-8-6-10(7-9-11)15(19)14-16(20)12-4-2-3-5-13(12)17(21)18(14)22/h2-9,19-20H,1H3/b19-15+.
What are the key properties of 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione?
4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione has a molecular weight of 307.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-methoxybenzenecarboximidoyl)naphthalene-1,2-dione is sourced from PubChem (CID 135784059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).