CID 145160322

C14H8B3ClN2O4 — CID 145160322

IUPAC—
SMILES[B]c1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)c([B])c(Cl)c1[B]
InChIInChI=1S/C14H8B3ClN2O4/c15-7-2-6(10(16)12(18)11(7)17)5-1-8(21)13(19-3-5)14(24)20-4-9(22)23/h1-3,21H,4H2,(H,20,24)(H,22,23)
InChIKeyXJKCSCRQNRSLRC-UHFFFAOYSA-N
MW336.12 g/mol
LogP-1.70
Rot. Bonds4

About CID 145160322

CID 145160322 (PubChem CID 145160322) has the molecular formula C14H8B3ClN2O4 and a molecular weight of 336.12 g/mol.

Molecular Properties

Compound NameCID 145160322
PubChem CID145160322
Molecular FormulaC14H8B3ClN2O4
Molecular Weight336.12 g/mol
Exact Mass336.05
IUPAC Name—
SMILES[B]c1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)c([B])c(Cl)c1[B]
InChIInChI=1S/C14H8B3ClN2O4/c15-7-2-6(10(16)12(18)11(7)17)5-1-8(21)13(19-3-5)14(24)20-4-9(22)23/h1-3,21H,4H2,(H,20,24)(H,22,23)
InChIKeyXJKCSCRQNRSLRC-UHFFFAOYSA-N
XLogP-1.70
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.12
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 145160322?
The IUPAC name of CID 145160322 (CID 145160322) is not available.
What is the SMILES notation for CID 145160322?
The canonical SMILES for CID 145160322 is [B]c1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)c([B])c(Cl)c1[B].
What is the InChIKey of CID 145160322?
The InChIKey is XJKCSCRQNRSLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8B3ClN2O4/c15-7-2-6(10(16)12(18)11(7)17)5-1-8(21)13(19-3-5)14(24)20-4-9(22)23/h1-3,21H,4H2,(H,20,24)(H,22,23).
What are the key properties of CID 145160322?
CID 145160322 has a molecular weight of 336.12 g/mol, XLogP of -1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145160322 is sourced from PubChem (CID 145160322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).