CID 89301109

C12H9BFNO3 — CID 89301109

IUPAC—
SMILES[B]c1ccc(F)c2c(=O)c(C(=O)OCC)c[nH]c12
InChIInChI=1S/C12H9BFNO3/c1-2-18-12(17)6-5-15-10-7(13)3-4-8(14)9(10)11(6)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyOUGCCFNOVJOYEX-UHFFFAOYSA-N
MW245.02 g/mol
LogP0.64
Rot. Bonds2

About CID 89301109

CID 89301109 (PubChem CID 89301109) has the molecular formula C12H9BFNO3 and a molecular weight of 245.02 g/mol.

Molecular Properties

Compound NameCID 89301109
PubChem CID89301109
Molecular FormulaC12H9BFNO3
Molecular Weight245.02 g/mol
Exact Mass245.07
IUPAC Name—
SMILES[B]c1ccc(F)c2c(=O)c(C(=O)OCC)c[nH]c12
InChIInChI=1S/C12H9BFNO3/c1-2-18-12(17)6-5-15-10-7(13)3-4-8(14)9(10)11(6)16/h3-5H,2H2,1H3,(H,15,16)
InChIKeyOUGCCFNOVJOYEX-UHFFFAOYSA-N
XLogP0.64
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.02
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
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ethyl 5-cyano-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
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ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7,8-difluoro-1-oxo-4H-benzo[f][1,7]naphthyridine-2-carboxylate
CID 18523347
ethyl 5-(1-aminocyclopropyl)-6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate
CID 70440355
ethyl 8-fluoro-6-[(4-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 69129154
1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158803760
ethyl 6-(difluoromethyl)-5-fluoro-4-oxo-1H-pyridine-3-carboxylate
CID 133106172
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 8-bromo-5-chloro-6-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 104725011
ethyl 6-fluoro-4-oxo-8-phenylmethoxy-1H-quinoline-3-carboxylate
CID 10382679
ethyl 7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 86732817

Frequently Asked Questions

What is the IUPAC name of CID 89301109?
The IUPAC name of CID 89301109 (CID 89301109) is not available.
What is the SMILES notation for CID 89301109?
The canonical SMILES for CID 89301109 is [B]c1ccc(F)c2c(=O)c(C(=O)OCC)c[nH]c12.
What is the InChIKey of CID 89301109?
The InChIKey is OUGCCFNOVJOYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BFNO3/c1-2-18-12(17)6-5-15-10-7(13)3-4-8(14)9(10)11(6)16/h3-5H,2H2,1H3,(H,15,16).
What are the key properties of CID 89301109?
CID 89301109 has a molecular weight of 245.02 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89301109 is sourced from PubChem (CID 89301109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).