CID 153050234

C13H7BO3 — CID 153050234

IUPAC—
SMILES[B]c1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIInChI=1S/C13H7BO3/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,15H
InChIKeyHWADCGHJRGLMAY-UHFFFAOYSA-N
MW222.01 g/mol
LogP1.45
Rot. Bonds

About CID 153050234

CID 153050234 (PubChem CID 153050234) has the molecular formula C13H7BO3 and a molecular weight of 222.01 g/mol.

Molecular Properties

Compound NameCID 153050234
PubChem CID153050234
Molecular FormulaC13H7BO3
Molecular Weight222.01 g/mol
Exact Mass222.05
IUPAC Name—
SMILES[B]c1ccc2c(c1)c(=O)oc1cc(O)ccc12
InChIInChI=1S/C13H7BO3/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,15H
InChIKeyHWADCGHJRGLMAY-UHFFFAOYSA-N
XLogP1.45
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.01
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(3,8-dihydroxy-6-oxobenzo[c]chromen-9-yl)-3,8-dihydroxybenzo[c]chromen-6-one
CID 11510769
8-hydroxy-3-nitrosobenzo[c]chromen-6-one
CID 144622401
8-[(dimethylamino)methyl]-3-hydroxybenzo[c]chromen-6-one
CID 170381068
8-butyl-3-hydroxybenzo[c]chromen-6-one
CID 167552509
3,7,8-trihydroxybenzo[c]chromen-6-one
CID 72793787
7-hydroxy-3,4-bis(hydroxymethyl)chromen-2-one
CID 58676736
3-amino-4,7-dihydroxychromen-2-one
CID 54691343
9-fluoro-8-(1-fluoroethyl)-3-hydroxybenzo[c]chromen-6-one
CID 167675940
4,7-dihydroxy-2-oxochromene-3-carbaldehyde
CID 137208579
7-hydroxy-[1,3]benzodioxolo[7,6-c]chromen-4-one
CID 171936140
N-[3-(3-hydroxy-6-oxobenzo[c]chromen-8-yl)prop-2-ynyl]acetamide
CID 170381140
3-hydroxy-7-methylbenzo[c]chromen-6-one
CID 171935919

Frequently Asked Questions

What is the IUPAC name of CID 153050234?
The IUPAC name of CID 153050234 (CID 153050234) is not available.
What is the SMILES notation for CID 153050234?
The canonical SMILES for CID 153050234 is [B]c1ccc2c(c1)c(=O)oc1cc(O)ccc12.
What is the InChIKey of CID 153050234?
The InChIKey is HWADCGHJRGLMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BO3/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,15H.
What are the key properties of CID 153050234?
CID 153050234 has a molecular weight of 222.01 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153050234 is sourced from PubChem (CID 153050234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).