2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate

C21H21N3O3 — CID 139199113

IUPAC2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate
SMILESCn1c(-c2ccccc2/N=C/c2ccccc2O)nc2ccccc21.O.O
InChIInChI=1S/C21H17N3O.2H2O/c1-24-19-12-6-5-11-18(19)23-21(24)16-9-3-4-10-17(16)22-14-15-8-2-7-13-20(15)25;;/h2-14,25H,1H3;2*1H2/b22-14+;;
InChIKeyCNNIAUVKAVTAMK-JYFUHLDJSA-N
MW363.42 g/mol
LogP3.05
Rot. Bonds3

About 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate

2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate (PubChem CID 139199113) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate.

Molecular Properties

Compound Name2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate
PubChem CID139199113
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate
SMILESCn1c(-c2ccccc2/N=C/c2ccccc2O)nc2ccccc21.O.O
InChIInChI=1S/C21H17N3O.2H2O/c1-24-19-12-6-5-11-18(19)23-21(24)16-9-3-4-10-17(16)22-14-15-8-2-7-13-20(15)25;;/h2-14,25H,1H3;2*1H2/b22-14+;;
InChIKeyCNNIAUVKAVTAMK-JYFUHLDJSA-N
XLogP3.05
TPSA113.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate?
The IUPAC name of 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate (CID 139199113) is 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate.
What is the SMILES notation for 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate?
The canonical SMILES for 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate is Cn1c(-c2ccccc2/N=C/c2ccccc2O)nc2ccccc21.O.O.
What is the InChIKey of 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate?
The InChIKey is CNNIAUVKAVTAMK-JYFUHLDJSA-N. The full InChI is InChI=1S/C21H17N3O.2H2O/c1-24-19-12-6-5-11-18(19)23-21(24)16-9-3-4-10-17(16)22-14-15-8-2-7-13-20(15)25;;/h2-14,25H,1H3;2*1H2/b22-14+;;.
What are the key properties of 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate?
2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate has a molecular weight of 363.42 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]phenol;dihydrate is sourced from PubChem (CID 139199113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).