2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole

C18H15Cl2N3O3 — CID 98127443

IUPAC2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc(/C=C(\OC(CCl)CCl)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C18H15Cl2N3O3/c19-10-14(11-20)26-17(9-12-4-3-5-13(8-12)23(24)25)18-21-15-6-1-2-7-16(15)22-18/h1-9,14H,10-11H2,(H,21,22)/b17-9-
InChIKeyJNMHLGNLYDZESN-MFOYZWKCSA-N
MW392.24 g/mol
LogP4.83
Rot. Bonds7

About 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole

2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole (PubChem CID 98127443) has the molecular formula C18H15Cl2N3O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole
PubChem CID98127443
Molecular FormulaC18H15Cl2N3O3
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Name2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cccc(/C=C(\OC(CCl)CCl)c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C18H15Cl2N3O3/c19-10-14(11-20)26-17(9-12-4-3-5-13(8-12)23(24)25)18-21-15-6-1-2-7-16(15)22-18/h1-9,14H,10-11H2,(H,21,22)/b17-9-
InChIKeyJNMHLGNLYDZESN-MFOYZWKCSA-N
XLogP4.83
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole?
The IUPAC name of 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole (CID 98127443) is 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole?
The canonical SMILES for 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole is O=[N+]([O-])c1cccc(/C=C(\OC(CCl)CCl)c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole?
The InChIKey is JNMHLGNLYDZESN-MFOYZWKCSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3/c19-10-14(11-20)26-17(9-12-4-3-5-13(8-12)23(24)25)18-21-15-6-1-2-7-16(15)22-18/h1-9,14H,10-11H2,(H,21,22)/b17-9-.
What are the key properties of 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole?
2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole has a molecular weight of 392.24 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-dichloropropan-2-yloxy)-2-(3-nitrophenyl)ethenyl]-1H-benzimidazole is sourced from PubChem (CID 98127443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).