3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium

C26H15Br2NO5 — CID 167427727

IUPAC3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium
SMILESO=C([O-])c1ccc2c(c1)C1(OC2=O)c2ccc(Br)cc2Oc2cc(Br)ccc21.c1cc[nH+]cc1
InChIInChI=1S/C21H10Br2O5.C5H5N/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;1-2-4-6-5-3-1/h1-9H,(H,24,25);1-5H
InChIKeyQVMZVWZSJSCSPN-UHFFFAOYSA-N
MW581.22 g/mol
LogP4.64
Rot. Bonds1

About 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium

3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium (PubChem CID 167427727) has the molecular formula C26H15Br2NO5 and a molecular weight of 581.22 g/mol. Its IUPAC name is 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium.

Molecular Properties

Compound Name3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium
PubChem CID167427727
Molecular FormulaC26H15Br2NO5
Molecular Weight581.22 g/mol
Exact Mass578.93
IUPAC Name3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium
SMILESO=C([O-])c1ccc2c(c1)C1(OC2=O)c2ccc(Br)cc2Oc2cc(Br)ccc21.c1cc[nH+]cc1
InChIInChI=1S/C21H10Br2O5.C5H5N/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;1-2-4-6-5-3-1/h1-9H,(H,24,25);1-5H
InChIKeyQVMZVWZSJSCSPN-UHFFFAOYSA-N
XLogP4.64
TPSA89.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.22
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 58899073
2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 131952933
2',7'-diethyl-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 22664920
2'-chloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 175430807
disodium;2',4',5',7'-tetrabromo-6-carboxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 102462628
3',6'-bis(dimethylamino)-1-oxo-N-phosphanylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 145079760
acetyl 3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 90792179
3'-acetyloxy-6'-hydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 54321497
N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 71312236
3',6'-dihydroxy-5-iodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 10276183
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;diphenylmethanone
CID 68707787

Frequently Asked Questions

What is the IUPAC name of 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium?
The IUPAC name of 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium (CID 167427727) is 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium.
What is the SMILES notation for 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium?
The canonical SMILES for 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium is O=C([O-])c1ccc2c(c1)C1(OC2=O)c2ccc(Br)cc2Oc2cc(Br)ccc21.c1cc[nH+]cc1.
What is the InChIKey of 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium?
The InChIKey is QVMZVWZSJSCSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Br2O5.C5H5N/c22-11-2-5-14-17(8-11)27-18-9-12(23)3-6-15(18)21(14)16-7-10(19(24)25)1-4-13(16)20(26)28-21;1-2-4-6-5-3-1/h1-9H,(H,24,25);1-5H.
What are the key properties of 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium?
3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium has a molecular weight of 581.22 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-dibromo-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate;pyridin-1-ium is sourced from PubChem (CID 167427727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).