2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline

C68H56Cl9N13O6 — CID 157118531

IUPAC2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccccc2)nc2c(Cl)cccc12.Clc1nc(Cl)c2cccc(Cl)c2n1.Nc1c(Cl)cccc1C(=O)O.O=c1[nH]c(-c2ccccc2)nc2c(Cl)cccc12.O=c1[nH]c(=O)c2cccc(Cl)c2[nH]1.O=c1[nH]c(Cl)nc2c(Cl)cccc12
InChIInChI=1S/C23H29ClN4.C14H9ClN2O.C8H3Cl3N2.C8H4Cl2N2O.C8H5ClN2O2.C7H6ClNO2/c1-4-28(5-2)16-10-11-17(3)25-23-19-14-9-15-20(24)21(19)26-22(27-23)18-12-7-6-8-13-18;15-11-8-4-7-10-12(11)16-13(17-14(10)18)9-5-2-1-3-6-9;9-5-3-1-2-4-6(5)12-8(11)13-7(4)10;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;9-5-3-1-2-4-6(5)10-8(13)11-7(4)12;8-5-3-1-2-4(6(5)9)7(10)11/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,25,26,27);1-8H,(H,16,17,18);1-3H;1-3H,(H,11,12,13);1-3H,(H2,10,11,12,13);1-3H,9H2,(H,10,11)
InChIKeyAHRLMNPIGLRDAC-UHFFFAOYSA-N
MW1470.36 g/mol
LogP17.43
Rot. Bonds11

About 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline

2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline (PubChem CID 157118531) has the molecular formula C68H56Cl9N13O6 and a molecular weight of 1470.36 g/mol. Its IUPAC name is 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline.

Molecular Properties

Compound Name2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline
PubChem CID157118531
Molecular FormulaC68H56Cl9N13O6
Molecular Weight1470.36 g/mol
Exact Mass1465.17
IUPAC Name2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline
SMILESCCN(CC)CCCC(C)Nc1nc(-c2ccccc2)nc2c(Cl)cccc12.Clc1nc(Cl)c2cccc(Cl)c2n1.Nc1c(Cl)cccc1C(=O)O.O=c1[nH]c(-c2ccccc2)nc2c(Cl)cccc12.O=c1[nH]c(=O)c2cccc(Cl)c2[nH]1.O=c1[nH]c(Cl)nc2c(Cl)cccc12
InChIInChI=1S/C23H29ClN4.C14H9ClN2O.C8H3Cl3N2.C8H4Cl2N2O.C8H5ClN2O2.C7H6ClNO2/c1-4-28(5-2)16-10-11-17(3)25-23-19-14-9-15-20(24)21(19)26-22(27-23)18-12-7-6-8-13-18;15-11-8-4-7-10-12(11)16-13(17-14(10)18)9-5-2-1-3-6-9;9-5-3-1-2-4-6(5)12-8(11)13-7(4)10;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;9-5-3-1-2-4-6(5)10-8(13)11-7(4)12;8-5-3-1-2-4(6(5)9)7(10)11/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,25,26,27);1-8H,(H,16,17,18);1-3H;1-3H,(H,11,12,13);1-3H,(H2,10,11,12,13);1-3H,9H2,(H,10,11)
InChIKeyAHRLMNPIGLRDAC-UHFFFAOYSA-N
XLogP17.43
TPSA287.37 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001470.36
LogP ≤ 517.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline?
The IUPAC name of 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline (CID 157118531) is 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline.
What is the SMILES notation for 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline?
The canonical SMILES for 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline is CCN(CC)CCCC(C)Nc1nc(-c2ccccc2)nc2c(Cl)cccc12.Clc1nc(Cl)c2cccc(Cl)c2n1.Nc1c(Cl)cccc1C(=O)O.O=c1[nH]c(-c2ccccc2)nc2c(Cl)cccc12.O=c1[nH]c(=O)c2cccc(Cl)c2[nH]1.O=c1[nH]c(Cl)nc2c(Cl)cccc12.
What is the InChIKey of 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline?
The InChIKey is AHRLMNPIGLRDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4.C14H9ClN2O.C8H3Cl3N2.C8H4Cl2N2O.C8H5ClN2O2.C7H6ClNO2/c1-4-28(5-2)16-10-11-17(3)25-23-19-14-9-15-20(24)21(19)26-22(27-23)18-12-7-6-8-13-18;15-11-8-4-7-10-12(11)16-13(17-14(10)18)9-5-2-1-3-6-9;9-5-3-1-2-4-6(5)12-8(11)13-7(4)10;9-5-3-1-2-4-6(5)11-8(10)12-7(4)13;9-5-3-1-2-4-6(5)10-8(13)11-7(4)12;8-5-3-1-2-4(6(5)9)7(10)11/h6-9,12-15,17H,4-5,10-11,16H2,1-3H3,(H,25,26,27);1-8H,(H,16,17,18);1-3H;1-3H,(H,11,12,13);1-3H,(H2,10,11,12,13);1-3H,9H2,(H,10,11).
What are the key properties of 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline?
2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline has a molecular weight of 1470.36 g/mol, XLogP of 17.43, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chlorobenzoic acid;8-chloro-2-phenyl-3H-quinazolin-4-one;4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;8-chloro-1H-quinazoline-2,4-dione;2,8-dichloro-3H-quinazolin-4-one;2,4,8-trichloroquinazoline is sourced from PubChem (CID 157118531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).