1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one

C15H14ClN3O — CID 163890266

IUPAC1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2=NC(Cl)=CCCC=C2)c2ccccc21
InChIInChI=1S/C15H14ClN3O/c1-18-11-7-5-6-8-12(11)19(15(18)20)14-10-4-2-3-9-13(16)17-14/h4-10H,2-3H2,1H3
InChIKeyQAYIKIVYKBTFFY-UHFFFAOYSA-N
MW287.75 g/mol
LogP3.02
Rot. Bonds

About 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one

1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one (PubChem CID 163890266) has the molecular formula C15H14ClN3O and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one
PubChem CID163890266
Molecular FormulaC15H14ClN3O
Molecular Weight287.75 g/mol
Exact Mass287.08
IUPAC Name1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2=NC(Cl)=CCCC=C2)c2ccccc21
InChIInChI=1S/C15H14ClN3O/c1-18-11-7-5-6-8-12(11)19(15(18)20)14-10-4-2-3-9-13(16)17-14/h4-10H,2-3H2,1H3
InChIKeyQAYIKIVYKBTFFY-UHFFFAOYSA-N
XLogP3.02
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one?
The IUPAC name of 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one (CID 163890266) is 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one is Cn1c(=O)n(C2=NC(Cl)=CCCC=C2)c2ccccc21.
What is the InChIKey of 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one?
The InChIKey is QAYIKIVYKBTFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O/c1-18-11-7-5-6-8-12(11)19(15(18)20)14-10-4-2-3-9-13(16)17-14/h4-10H,2-3H2,1H3.
What are the key properties of 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one?
1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one has a molecular weight of 287.75 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dihydroazocin-8-yl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 163890266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).