5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid

C14H13NO7 — CID 168511855

IUPAC5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(O)c(C(=O)O)c2)C(=O)O1
InChIInChI=1S/C14H13NO7/c1-14(2)21-12(19)9(13(20)22-14)6-15-7-3-4-10(16)8(5-7)11(17)18/h3-6,15-16H,1-2H3,(H,17,18)
InChIKeyYFXXBFHAXRYVAQ-UHFFFAOYSA-N
MW307.26 g/mol
LogP1.22
Rot. Bonds3

About 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid (PubChem CID 168511855) has the molecular formula C14H13NO7 and a molecular weight of 307.26 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
PubChem CID168511855
Molecular FormulaC14H13NO7
Molecular Weight307.26 g/mol
Exact Mass307.07
IUPAC Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(O)c(C(=O)O)c2)C(=O)O1
InChIInChI=1S/C14H13NO7/c1-14(2)21-12(19)9(13(20)22-14)6-15-7-3-4-10(16)8(5-7)11(17)18/h3-6,15-16H,1-2H3,(H,17,18)
InChIKeyYFXXBFHAXRYVAQ-UHFFFAOYSA-N
XLogP1.22
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid (CID 168511855) is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid is CC1(C)OC(=O)C(=CNc2ccc(O)c(C(=O)O)c2)C(=O)O1.
What is the InChIKey of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid?
The InChIKey is YFXXBFHAXRYVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO7/c1-14(2)21-12(19)9(13(20)22-14)6-15-7-3-4-10(16)8(5-7)11(17)18/h3-6,15-16H,1-2H3,(H,17,18).
What are the key properties of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid?
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid has a molecular weight of 307.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 168511855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).