2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane

C50H43ClF12N14O9 — CID 158647948

IUPAC2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane
SMILESCCC.CN(C)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.CN(C)c1ccc2nc(C(F)(F)F)nc(Cl)c2c1.Nc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.O=c1[nH]c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H9ClF3N3.C11H10F3N3O.C9H4F3N3O3.C9H6F3N3O.C7H6N2O4.C3H8/c1-18(2)6-3-4-8-7(5-6)9(12)17-10(16-8)11(13,14)15;1-17(2)6-3-4-8-7(5-6)9(18)16-10(15-8)11(12,13)14;10-9(11,12)8-13-6-2-1-4(15(17)18)3-5(6)7(16)14-8;10-9(11,12)8-14-6-2-1-4(13)3-5(6)7(16)15-8;8-6-2-1-4(9(12)13)3-5(6)7(10)11;1-3-2/h3-5H,1-2H3;3-5H,1-2H3,(H,15,16,18);1-3H,(H,13,14,16);1-3H,13H2,(H,14,15,16);1-3H,8H2,(H,10,11);3H2,1-2H3
InChIKeyIBEVOCBEKGCIKI-UHFFFAOYSA-N
MW1247.41 g/mol
LogP11.04
Rot. Bonds5

About 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane

2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane (PubChem CID 158647948) has the molecular formula C50H43ClF12N14O9 and a molecular weight of 1247.41 g/mol. Its IUPAC name is 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane.

Molecular Properties

Compound Name2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane
PubChem CID158647948
Molecular FormulaC50H43ClF12N14O9
Molecular Weight1247.41 g/mol
Exact Mass1246.28
IUPAC Name2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane
SMILESCCC.CN(C)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.CN(C)c1ccc2nc(C(F)(F)F)nc(Cl)c2c1.Nc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.O=c1[nH]c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H9ClF3N3.C11H10F3N3O.C9H4F3N3O3.C9H6F3N3O.C7H6N2O4.C3H8/c1-18(2)6-3-4-8-7(5-6)9(12)17-10(16-8)11(13,14)15;1-17(2)6-3-4-8-7(5-6)9(18)16-10(15-8)11(12,13)14;10-9(11,12)8-13-6-2-1-4(15(17)18)3-5(6)7(16)14-8;10-9(11,12)8-14-6-2-1-4(13)3-5(6)7(16)15-8;8-6-2-1-4(9(12)13)3-5(6)7(10)11;1-3-2/h3-5H,1-2H3;3-5H,1-2H3,(H,15,16,18);1-3H,(H,13,14,16);1-3H,13H2,(H,14,15,16);1-3H,8H2,(H,10,11);3H2,1-2H3
InChIKeyIBEVOCBEKGCIKI-UHFFFAOYSA-N
XLogP11.04
TPSA345.13 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.41
LogP ≤ 511.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane?
The IUPAC name of 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane (CID 158647948) is 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane.
What is the SMILES notation for 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane?
The canonical SMILES for 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane is CCC.CN(C)c1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.CN(C)c1ccc2nc(C(F)(F)F)nc(Cl)c2c1.Nc1ccc([N+](=O)[O-])cc1C(=O)O.Nc1ccc2nc(C(F)(F)F)[nH]c(=O)c2c1.O=c1[nH]c(C(F)(F)F)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane?
The InChIKey is IBEVOCBEKGCIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3.C11H10F3N3O.C9H4F3N3O3.C9H6F3N3O.C7H6N2O4.C3H8/c1-18(2)6-3-4-8-7(5-6)9(12)17-10(16-8)11(13,14)15;1-17(2)6-3-4-8-7(5-6)9(18)16-10(15-8)11(12,13)14;10-9(11,12)8-13-6-2-1-4(15(17)18)3-5(6)7(16)14-8;10-9(11,12)8-14-6-2-1-4(13)3-5(6)7(16)15-8;8-6-2-1-4(9(12)13)3-5(6)7(10)11;1-3-2/h3-5H,1-2H3;3-5H,1-2H3,(H,15,16,18);1-3H,(H,13,14,16);1-3H,13H2,(H,14,15,16);1-3H,8H2,(H,10,11);3H2,1-2H3.
What are the key properties of 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane?
2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane has a molecular weight of 1247.41 g/mol, XLogP of 11.04, 5 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitrobenzoic acid;6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one;4-chloro-N,N-dimethyl-2-(trifluoromethyl)quinazolin-6-amine;6-(dimethylamino)-2-(trifluoromethyl)-3H-quinazolin-4-one;6-nitro-2-(trifluoromethyl)-3H-quinazolin-4-one;propane is sourced from PubChem (CID 158647948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).