2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione

C29H39Cl5N5O5P — CID 159308857

IUPAC2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione
SMILESCC.CC.CC.Clc1nc(Cl)c2ccccc2n1.Nc1ccccc1C(=O)O.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2ccccc2[nH]1.[H][2H].[H][2H]
InChIInChI=1S/C8H4Cl2N2.C8H6N2O2.C7H7NO2.3C2H6.Cl3OP.2H2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7;11-7-5-3-1-2-4-6(5)9-8(12)10-7;8-6-4-2-1-3-5(6)7(9)10;3*1-2;1-5(2,3)4;;/h1-4H;1-4H,(H2,9,10,11,12);1-4H,8H2,(H,9,10);3*1-2H3;;2*1H/i;;;;;;;2*1+1
InChIKeyLCGSJIKWSUDIIL-XSVXCXADSA-N
MW747.91 g/mol
LogP10.50
Rot. Bonds1

About 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione

2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione (PubChem CID 159308857) has the molecular formula C29H39Cl5N5O5P and a molecular weight of 747.91 g/mol. Its IUPAC name is 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione
PubChem CID159308857
Molecular FormulaC29H39Cl5N5O5P
Molecular Weight747.91 g/mol
Exact Mass745.13
IUPAC Name2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione
SMILESCC.CC.CC.Clc1nc(Cl)c2ccccc2n1.Nc1ccccc1C(=O)O.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2ccccc2[nH]1.[H][2H].[H][2H]
InChIInChI=1S/C8H4Cl2N2.C8H6N2O2.C7H7NO2.3C2H6.Cl3OP.2H2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7;11-7-5-3-1-2-4-6(5)9-8(12)10-7;8-6-4-2-1-3-5(6)7(9)10;3*1-2;1-5(2,3)4;;/h1-4H;1-4H,(H2,9,10,11,12);1-4H,8H2,(H,9,10);3*1-2H3;;2*1H/i;;;;;;;2*1+1
InChIKeyLCGSJIKWSUDIIL-XSVXCXADSA-N
XLogP10.50
TPSA171.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.91
LogP ≤ 510.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione?
The IUPAC name of 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione (CID 159308857) is 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione.
What is the SMILES notation for 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione?
The canonical SMILES for 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione is CC.CC.CC.Clc1nc(Cl)c2ccccc2n1.Nc1ccccc1C(=O)O.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2ccccc2[nH]1.[H][2H].[H][2H].
What is the InChIKey of 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione?
The InChIKey is LCGSJIKWSUDIIL-XSVXCXADSA-N. The full InChI is InChI=1S/C8H4Cl2N2.C8H6N2O2.C7H7NO2.3C2H6.Cl3OP.2H2/c9-7-5-3-1-2-4-6(5)11-8(10)12-7;11-7-5-3-1-2-4-6(5)9-8(12)10-7;8-6-4-2-1-3-5(6)7(9)10;3*1-2;1-5(2,3)4;;/h1-4H;1-4H,(H2,9,10,11,12);1-4H,8H2,(H,9,10);3*1-2H3;;2*1H/i;;;;;;;2*1+1.
What are the key properties of 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione?
2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione has a molecular weight of 747.91 g/mol, XLogP of 10.50, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;deuterium monohydride;2,4-dichloroquinazoline;ethane;phosphoryl trichloride;1H-quinazoline-2,4-dione is sourced from PubChem (CID 159308857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).