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

C18H16Cl2N2O — CID 6602851

IUPAC2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
SMILESCl.Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl
InChIInChI=1S/C18H15ClN2O.ClH/c19-14-10-12(7-8-17(14)22)18-16-6-3-9-21(16)15-5-2-1-4-13(15)11-20-18;/h1-10,18,20,22H,11H2;1H
InChIKeyABQHNKYSJYPEON-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.45
Rot. Bonds1

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

2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride (PubChem CID 6602851) has the molecular formula C18H16Cl2N2O and a molecular weight of 347.25 g/mol. Its IUPAC name is 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
PubChem CID6602851
Molecular FormulaC18H16Cl2N2O
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride
SMILESCl.Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl
InChIInChI=1S/C18H15ClN2O.ClH/c19-14-10-12(7-8-17(14)22)18-16-6-3-9-21(16)15-5-2-1-4-13(15)11-20-18;/h1-10,18,20,22H,11H2;1H
InChIKeyABQHNKYSJYPEON-UHFFFAOYSA-N
XLogP4.45
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The IUPAC name of 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride (CID 6602851) is 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride.
What is the SMILES notation for 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The canonical SMILES for 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride is Cl.Oc1ccc(C2NCc3ccccc3-n3cccc32)cc1Cl.
What is the InChIKey of 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
The InChIKey is ABQHNKYSJYPEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O.ClH/c19-14-10-12(7-8-17(14)22)18-16-6-3-9-21(16)15-5-2-1-4-13(15)11-20-18;/h1-10,18,20,22H,11H2;1H.
What are the key properties of 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride?
2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride has a molecular weight of 347.25 g/mol, XLogP of 4.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepin-4-yl)phenol;hydrochloride is sourced from PubChem (CID 6602851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).