CID 145160330

C14H9B2ClN2O4 — CID 145160330

IUPAC—
SMILES[B]c1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)cc(Cl)c1[B]
InChIInChI=1S/C14H9B2ClN2O4/c15-8-1-6(2-9(17)12(8)16)7-3-10(20)13(18-4-7)14(23)19-5-11(21)22/h1-4,20H,5H2,(H,19,23)(H,21,22)
InChIKeyALGTWXXTGPLPQO-UHFFFAOYSA-N
MW326.31 g/mol
LogP-0.49
Rot. Bonds4

About CID 145160330

CID 145160330 (PubChem CID 145160330) has the molecular formula C14H9B2ClN2O4 and a molecular weight of 326.31 g/mol.

Molecular Properties

Compound NameCID 145160330
PubChem CID145160330
Molecular FormulaC14H9B2ClN2O4
Molecular Weight326.31 g/mol
Exact Mass326.04
IUPAC Name—
SMILES[B]c1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)cc(Cl)c1[B]
InChIInChI=1S/C14H9B2ClN2O4/c15-8-1-6(2-9(17)12(8)16)7-3-10(20)13(18-4-7)14(23)19-5-11(21)22/h1-4,20H,5H2,(H,19,23)(H,21,22)
InChIKeyALGTWXXTGPLPQO-UHFFFAOYSA-N
XLogP-0.49
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-0.49
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 145160330?
The IUPAC name of CID 145160330 (CID 145160330) is not available.
What is the SMILES notation for CID 145160330?
The canonical SMILES for CID 145160330 is [B]c1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)cc(Cl)c1[B].
What is the InChIKey of CID 145160330?
The InChIKey is ALGTWXXTGPLPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9B2ClN2O4/c15-8-1-6(2-9(17)12(8)16)7-3-10(20)13(18-4-7)14(23)19-5-11(21)22/h1-4,20H,5H2,(H,19,23)(H,21,22).
What are the key properties of CID 145160330?
CID 145160330 has a molecular weight of 326.31 g/mol, XLogP of -0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145160330 is sourced from PubChem (CID 145160330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).