CID 158438330

C19H15BCl5N4O4 — CID 158438330

IUPAC—
SMILESCNC(=O)c1cc(Cl)ccn1.Cl.O=C(Cl)c1cc(Cl)ccn1.O=C(O)c1cc(Cl)ccn1.[B]
InChIInChI=1S/C7H7ClN2O.C6H3Cl2NO.C6H4ClNO2.B.ClH/c1-9-7(11)6-4-5(8)2-3-10-6;7-4-1-2-9-5(3-4)6(8)10;7-4-1-2-8-5(3-4)6(9)10;;/h2-4H,1H3,(H,9,11);1-3H;1-3H,(H,9,10);;1H
InChIKeyDYDALJKLXQGVMW-UHFFFAOYSA-N
MW551.43 g/mol
LogP4.68
Rot. Bonds3

About CID 158438330

CID 158438330 (PubChem CID 158438330) has the molecular formula C19H15BCl5N4O4 and a molecular weight of 551.43 g/mol.

Molecular Properties

Compound NameCID 158438330
PubChem CID158438330
Molecular FormulaC19H15BCl5N4O4
Molecular Weight551.43 g/mol
Exact Mass548.96
IUPAC Name—
SMILESCNC(=O)c1cc(Cl)ccn1.Cl.O=C(Cl)c1cc(Cl)ccn1.O=C(O)c1cc(Cl)ccn1.[B]
InChIInChI=1S/C7H7ClN2O.C6H3Cl2NO.C6H4ClNO2.B.ClH/c1-9-7(11)6-4-5(8)2-3-10-6;7-4-1-2-9-5(3-4)6(8)10;7-4-1-2-8-5(3-4)6(9)10;;/h2-4H,1H3,(H,9,11);1-3H;1-3H,(H,9,10);;1H
InChIKeyDYDALJKLXQGVMW-UHFFFAOYSA-N
XLogP4.68
TPSA122.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158438330?
The IUPAC name of CID 158438330 (CID 158438330) is not available.
What is the SMILES notation for CID 158438330?
The canonical SMILES for CID 158438330 is CNC(=O)c1cc(Cl)ccn1.Cl.O=C(Cl)c1cc(Cl)ccn1.O=C(O)c1cc(Cl)ccn1.[B].
What is the InChIKey of CID 158438330?
The InChIKey is DYDALJKLXQGVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O.C6H3Cl2NO.C6H4ClNO2.B.ClH/c1-9-7(11)6-4-5(8)2-3-10-6;7-4-1-2-9-5(3-4)6(8)10;7-4-1-2-8-5(3-4)6(9)10;;/h2-4H,1H3,(H,9,11);1-3H;1-3H,(H,9,10);;1H.
What are the key properties of CID 158438330?
CID 158438330 has a molecular weight of 551.43 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158438330 is sourced from PubChem (CID 158438330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).