2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride

C18H17ClN2O — CID 24748001

IUPAC2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
SMILESCl.Oc1ccccc1C1NCc2ccccc2-n2cccc21
InChIInChI=1S/C18H16N2O.ClH/c21-17-10-4-2-7-14(17)18-16-9-5-11-20(16)15-8-3-1-6-13(15)12-19-18;/h1-11,18-19,21H,12H2;1H
InChIKeyTUKCPJSMWRWBKH-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.80
Rot. Bonds1

About 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride

2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride (PubChem CID 24748001) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
PubChem CID24748001
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
SMILESCl.Oc1ccccc1C1NCc2ccccc2-n2cccc21
InChIInChI=1S/C18H16N2O.ClH/c21-17-10-4-2-7-14(17)18-16-9-5-11-20(16)15-8-3-1-6-13(15)12-19-18;/h1-11,18-19,21H,12H2;1H
InChIKeyTUKCPJSMWRWBKH-UHFFFAOYSA-N
XLogP3.80
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The IUPAC name of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride (CID 24748001) is 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride.
What is the SMILES notation for 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The canonical SMILES for 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride is Cl.Oc1ccccc1C1NCc2ccccc2-n2cccc21.
What is the InChIKey of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The InChIKey is TUKCPJSMWRWBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O.ClH/c21-17-10-4-2-7-14(17)18-16-9-5-11-20(16)15-8-3-1-6-13(15)12-19-18;/h1-11,18-19,21H,12H2;1H.
What are the key properties of 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride is sourced from PubChem (CID 24748001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).