7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid

C17H16N2O5 — CID 139637047

IUPAC7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid
SMILESCC1C=C(Oc2ccc3cc(C(=O)O)c(=O)oc3c2)C=CC1(N)N
InChIInChI=1S/C17H16N2O5/c1-9-6-12(4-5-17(9,18)19)23-11-3-2-10-7-13(15(20)21)16(22)24-14(10)8-11/h2-9H,18-19H2,1H3,(H,20,21)
InChIKeyBUORKWVLJXFJAF-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.57
Rot. Bonds3

About 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid

7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid (PubChem CID 139637047) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid
PubChem CID139637047
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid
SMILESCC1C=C(Oc2ccc3cc(C(=O)O)c(=O)oc3c2)C=CC1(N)N
InChIInChI=1S/C17H16N2O5/c1-9-6-12(4-5-17(9,18)19)23-11-3-2-10-7-13(15(20)21)16(22)24-14(10)8-11/h2-9H,18-19H2,1H3,(H,20,21)
InChIKeyBUORKWVLJXFJAF-UHFFFAOYSA-N
XLogP1.57
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-Hydroxy-3-methylcoumarin
CID 13235410
3-Acetyl-umbelliferone
CID 5392139
7-[(6-Hydroxy-3,7-dimethyl-2,7-octadienyl)oxy]-2H-1-benzopyran-2-one
CID 13965524
Ethyl 7-methoxy-2-oxo-2H-1-benzopyran-3-carboxylate
CID 914298
3-Carbethoxyumbeliferone
CID 5289613
Anisocoumarin H
CID 14376449
7-(6'R-hydroxy-3',7'-dimethylocta-2',7'-dienyloxy)coumarin
CID 13965525
7-Methoxycoumarin-3-carboxylic Acid
CID 583941
7-Hydroxycoumarin-3-carboxylic Acid
CID 5337757
Ethyl 2-oxo-7-phenylmethoxychromene-3-carboxylate
CID 731731
Methyl 7-hexoxy-2-oxochromene-3-carboxylate
CID 76336202
Ethyl 6-hexyl-7-hydroxy-2-oxochromene-3-carboxylate
CID 5545047

Frequently Asked Questions

What is the IUPAC name of 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid (CID 139637047) is 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid is CC1C=C(Oc2ccc3cc(C(=O)O)c(=O)oc3c2)C=CC1(N)N.
What is the InChIKey of 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid?
The InChIKey is BUORKWVLJXFJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-9-6-12(4-5-17(9,18)19)23-11-3-2-10-7-13(15(20)21)16(22)24-14(10)8-11/h2-9H,18-19H2,1H3,(H,20,21).
What are the key properties of 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid?
7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid has a molecular weight of 328.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4-diamino-3-methylcyclohexa-1,5-dien-1-yl)oxy-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 139637047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).