benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene

C74H107BrClNO5 — CID 162061632

IUPACbenzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene
SMILESBrc1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.COC(=O)c1ccccc1.Cc1ccccc1.ClCc1ccccc1.N#CCc1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1
InChIInChI=1S/C8H7N.C8H8O2.C8H10.C7H7Cl.C7H6O2.C7H8O.C7H8.C6H5Br.8C2H6/c9-7-6-8-4-2-1-3-5-8;1-10-8(9)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;8*1-2/h1-5H,6H2;2-6H,1H3;3-7H,2H2,1H3;1-5H,6H2;1-5H,(H,8,9);1-5,8H,6H2;2-6H,1H3;1-5H;8*1-2H3
InChIKeyYZXNLKTWCLZADO-UHFFFAOYSA-N
MW1206.03 g/mol
LogP23.12
Rot. Bonds6

About benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene

benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene (PubChem CID 162061632) has the molecular formula C74H107BrClNO5 and a molecular weight of 1206.03 g/mol. Its IUPAC name is benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene.

Molecular Properties

Compound Namebenzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene
PubChem CID162061632
Molecular FormulaC74H107BrClNO5
Molecular Weight1206.03 g/mol
Exact Mass1203.70
IUPAC Namebenzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene
SMILESBrc1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.COC(=O)c1ccccc1.Cc1ccccc1.ClCc1ccccc1.N#CCc1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1
InChIInChI=1S/C8H7N.C8H8O2.C8H10.C7H7Cl.C7H6O2.C7H8O.C7H8.C6H5Br.8C2H6/c9-7-6-8-4-2-1-3-5-8;1-10-8(9)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;8*1-2/h1-5H,6H2;2-6H,1H3;3-7H,2H2,1H3;1-5H,6H2;1-5H,(H,8,9);1-5,8H,6H2;2-6H,1H3;1-5H;8*1-2H3
InChIKeyYZXNLKTWCLZADO-UHFFFAOYSA-N
XLogP23.12
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.03
LogP ≤ 523.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene?
The IUPAC name of benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene (CID 162061632) is benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene.
What is the SMILES notation for benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene?
The canonical SMILES for benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene is Brc1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CCc1ccccc1.COC(=O)c1ccccc1.Cc1ccccc1.ClCc1ccccc1.N#CCc1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1.
What is the InChIKey of benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene?
The InChIKey is YZXNLKTWCLZADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H8O2.C8H10.C7H7Cl.C7H6O2.C7H8O.C7H8.C6H5Br.8C2H6/c9-7-6-8-4-2-1-3-5-8;1-10-8(9)7-5-3-2-4-6-7;1-2-8-6-4-3-5-7-8;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;7-6-4-2-1-3-5-6;8*1-2/h1-5H,6H2;2-6H,1H3;3-7H,2H2,1H3;1-5H,6H2;1-5H,(H,8,9);1-5,8H,6H2;2-6H,1H3;1-5H;8*1-2H3.
What are the key properties of benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene?
benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene has a molecular weight of 1206.03 g/mol, XLogP of 23.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;bromobenzene;chloromethylbenzene;ethane;ethylbenzene;methyl benzoate;2-phenylacetonitrile;phenylmethanol;toluene is sourced from PubChem (CID 162061632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).