3-imino-1,4-dioxonaphthalene-2-carboxylic acid

C11H7NO4 — CID 54132852

IUPAC3-imino-1,4-dioxonaphthalene-2-carboxylic acid
SMILES[H]/N=C1\C(=O)c2ccccc2C(=O)C1C(=O)O
InChIInChI=1S/C11H7NO4/c12-8-7(11(15)16)9(13)5-3-1-2-4-6(5)10(8)14/h1-4,7,12H,(H,15,16)/b12-8-
InChIKeyNVOJIAVNKMUTNP-WQLSENKSSA-N
MW217.18 g/mol
LogP0.79
Rot. Bonds1

About 3-imino-1,4-dioxonaphthalene-2-carboxylic acid

3-imino-1,4-dioxonaphthalene-2-carboxylic acid (PubChem CID 54132852) has the molecular formula C11H7NO4 and a molecular weight of 217.18 g/mol. Its IUPAC name is 3-imino-1,4-dioxonaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-imino-1,4-dioxonaphthalene-2-carboxylic acid
PubChem CID54132852
Molecular FormulaC11H7NO4
Molecular Weight217.18 g/mol
Exact Mass217.04
IUPAC Name3-imino-1,4-dioxonaphthalene-2-carboxylic acid
SMILES[H]/N=C1\C(=O)c2ccccc2C(=O)C1C(=O)O
InChIInChI=1S/C11H7NO4/c12-8-7(11(15)16)9(13)5-3-1-2-4-6(5)10(8)14/h1-4,7,12H,(H,15,16)/b12-8-
InChIKeyNVOJIAVNKMUTNP-WQLSENKSSA-N
XLogP0.79
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 222964
(S)-4-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 7056751
2-(1-Oxo-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
CID 10397985
2-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-
CID 11805517
2-oxo-2-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
CID 345004
2-Carboxy-4-oxotetralone
CID 85984020
(+/-)-1-Tetralone-2-acetic acid
CID 93341797
2-Carboxy-oxotetralone
CID 129723031
Carboxyoxotetralone
CID 129733734
4-oxo-4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)butanoic acid
CID 164672569
(R)-4-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 7000055
1-Imino-3,4-dioxoanthracene-2-carboxylic acid
CID 57271706

Frequently Asked Questions

What is the IUPAC name of 3-imino-1,4-dioxonaphthalene-2-carboxylic acid?
The IUPAC name of 3-imino-1,4-dioxonaphthalene-2-carboxylic acid (CID 54132852) is 3-imino-1,4-dioxonaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-imino-1,4-dioxonaphthalene-2-carboxylic acid?
The canonical SMILES for 3-imino-1,4-dioxonaphthalene-2-carboxylic acid is [H]/N=C1\C(=O)c2ccccc2C(=O)C1C(=O)O.
What is the InChIKey of 3-imino-1,4-dioxonaphthalene-2-carboxylic acid?
The InChIKey is NVOJIAVNKMUTNP-WQLSENKSSA-N. The full InChI is InChI=1S/C11H7NO4/c12-8-7(11(15)16)9(13)5-3-1-2-4-6(5)10(8)14/h1-4,7,12H,(H,15,16)/b12-8-.
What are the key properties of 3-imino-1,4-dioxonaphthalene-2-carboxylic acid?
3-imino-1,4-dioxonaphthalene-2-carboxylic acid has a molecular weight of 217.18 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1,4-dioxonaphthalene-2-carboxylic acid is sourced from PubChem (CID 54132852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).