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

C14H12BrNO6 — CID 168536720

IUPAC3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
SMILESCC1(C)OC(=O)C(=CNc2cc(Br)cc(C(=O)O)c2)C(=O)O1
InChIInChI=1S/C14H12BrNO6/c1-14(2)21-12(19)10(13(20)22-14)6-16-9-4-7(11(17)18)3-8(15)5-9/h3-6,16H,1-2H3,(H,17,18)
InChIKeyLKCZEXVNEVLZPR-UHFFFAOYSA-N
MW370.16 g/mol
LogP2.28
Rot. Bonds3

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

3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid (PubChem CID 168536720) has the molecular formula C14H12BrNO6 and a molecular weight of 370.16 g/mol. Its IUPAC name is 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
PubChem CID168536720
Molecular FormulaC14H12BrNO6
Molecular Weight370.16 g/mol
Exact Mass368.98
IUPAC Name3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
SMILESCC1(C)OC(=O)C(=CNc2cc(Br)cc(C(=O)O)c2)C(=O)O1
InChIInChI=1S/C14H12BrNO6/c1-14(2)21-12(19)10(13(20)22-14)6-16-9-4-7(11(17)18)3-8(15)5-9/h3-6,16H,1-2H3,(H,17,18)
InChIKeyLKCZEXVNEVLZPR-UHFFFAOYSA-N
XLogP2.28
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.16
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid (CID 168536720) is 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid is CC1(C)OC(=O)C(=CNc2cc(Br)cc(C(=O)O)c2)C(=O)O1.
What is the InChIKey of 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid?
The InChIKey is LKCZEXVNEVLZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO6/c1-14(2)21-12(19)10(13(20)22-14)6-16-9-4-7(11(17)18)3-8(15)5-9/h3-6,16H,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid?
3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid has a molecular weight of 370.16 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid is sourced from PubChem (CID 168536720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).