2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline

C23H14Cl5N5O4 — CID 159713223

IUPAC2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline
SMILESClc1ccc2nc(Cl)nc(Cl)c2c1.Nc1ccc(Cl)cc1C(=O)O.O=c1[nH]c(=O)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C8H3Cl3N2.C8H5ClN2O2.C7H6ClNO2/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6;8-4-1-2-6(9)5(3-4)7(10)11/h1-3H;1-3H,(H2,10,11,12,13);1-3H,9H2,(H,10,11)
InChIKeyMZCJBAAJZNQIAV-UHFFFAOYSA-N
MW601.66 g/mol
LogP6.08
Rot. Bonds1

About 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline

2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline (PubChem CID 159713223) has the molecular formula C23H14Cl5N5O4 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline.

Molecular Properties

Compound Name2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline
PubChem CID159713223
Molecular FormulaC23H14Cl5N5O4
Molecular Weight601.66 g/mol
Exact Mass598.95
IUPAC Name2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline
SMILESClc1ccc2nc(Cl)nc(Cl)c2c1.Nc1ccc(Cl)cc1C(=O)O.O=c1[nH]c(=O)c2cc(Cl)ccc2[nH]1
InChIInChI=1S/C8H3Cl3N2.C8H5ClN2O2.C7H6ClNO2/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6;8-4-1-2-6(9)5(3-4)7(10)11/h1-3H;1-3H,(H2,10,11,12,13);1-3H,9H2,(H,10,11)
InChIKeyMZCJBAAJZNQIAV-UHFFFAOYSA-N
XLogP6.08
TPSA154.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline?
The IUPAC name of 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline (CID 159713223) is 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline.
What is the SMILES notation for 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline?
The canonical SMILES for 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline is Clc1ccc2nc(Cl)nc(Cl)c2c1.Nc1ccc(Cl)cc1C(=O)O.O=c1[nH]c(=O)c2cc(Cl)ccc2[nH]1.
What is the InChIKey of 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline?
The InChIKey is MZCJBAAJZNQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl3N2.C8H5ClN2O2.C7H6ClNO2/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6;9-4-1-2-6-5(3-4)7(12)11-8(13)10-6;8-4-1-2-6(9)5(3-4)7(10)11/h1-3H;1-3H,(H2,10,11,12,13);1-3H,9H2,(H,10,11).
What are the key properties of 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline?
2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline has a molecular weight of 601.66 g/mol, XLogP of 6.08, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chlorobenzoic acid;6-chloro-1H-quinazoline-2,4-dione;2,4,6-trichloroquinazoline is sourced from PubChem (CID 159713223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).