CID 174042259

C18H14BNO7 — CID 174042259

IUPAC—
SMILES[B]c1c(O)c(O)c2c(O)c3[nH]c4c(O)c(O)c(C)c(O)c4c3c(O)c2c1C
InChIInChI=1S/C18H14BNO7/c1-3-5-8(16(25)17(26)9(3)19)15(24)10-7(14(5)23)6-11(20-10)18(27)13(22)4(2)12(6)21/h20-27H,1-2H3
InChIKeyQYDHBWWRKYUNCY-UHFFFAOYSA-N
MW367.12 g/mol
LogP1.82
Rot. Bonds

About CID 174042259

CID 174042259 (PubChem CID 174042259) has the molecular formula C18H14BNO7 and a molecular weight of 367.12 g/mol.

Molecular Properties

Compound NameCID 174042259
PubChem CID174042259
Molecular FormulaC18H14BNO7
Molecular Weight367.12 g/mol
Exact Mass367.09
IUPAC Name—
SMILES[B]c1c(O)c(O)c2c(O)c3[nH]c4c(O)c(O)c(C)c(O)c4c3c(O)c2c1C
InChIInChI=1S/C18H14BNO7/c1-3-5-8(16(25)17(26)9(3)19)15(24)10-7(14(5)23)6-11(20-10)18(27)13(22)4(2)12(6)21/h20-27H,1-2H3
InChIKeyQYDHBWWRKYUNCY-UHFFFAOYSA-N
XLogP1.82
TPSA157.40 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.12
LogP ≤ 51.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174042259?
The IUPAC name of CID 174042259 (CID 174042259) is not available.
What is the SMILES notation for CID 174042259?
The canonical SMILES for CID 174042259 is [B]c1c(O)c(O)c2c(O)c3[nH]c4c(O)c(O)c(C)c(O)c4c3c(O)c2c1C.
What is the InChIKey of CID 174042259?
The InChIKey is QYDHBWWRKYUNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BNO7/c1-3-5-8(16(25)17(26)9(3)19)15(24)10-7(14(5)23)6-11(20-10)18(27)13(22)4(2)12(6)21/h20-27H,1-2H3.
What are the key properties of CID 174042259?
CID 174042259 has a molecular weight of 367.12 g/mol, XLogP of 1.82, 0 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174042259 is sourced from PubChem (CID 174042259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).