2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C14H18Cl2N2 — CID 79939288

IUPAC2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(Cl)c(N2CCCN3CCCC3C2)c1
InChIInChI=1S/C14H18Cl2N2/c15-11-4-5-13(16)14(9-11)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeyYRLVSZLHMPDSFI-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.67
Rot. Bonds1

About 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79939288) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79939288
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESClc1ccc(Cl)c(N2CCCN3CCCC3C2)c1
InChIInChI=1S/C14H18Cl2N2/c15-11-4-5-13(16)14(9-11)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2
InChIKeyYRLVSZLHMPDSFI-UHFFFAOYSA-N
XLogP3.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

2-(2-chloro-5-iodophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 114261403
2-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-chlorophenyl]ethanamine
CID 114861027
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-chloroaniline
CID 113315828
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
2-(2-chloro-4-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938997
2-(5-bromo-2-chlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929613
2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 107603949
2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79923127
2-(2,5-dichlorophenyl)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939361
1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 114846658
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-chlorobenzoic acid
CID 79924644

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79939288) is 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is Clc1ccc(Cl)c(N2CCCN3CCCC3C2)c1.
What is the InChIKey of 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is YRLVSZLHMPDSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c15-11-4-5-13(16)14(9-11)18-8-2-7-17-6-1-3-12(17)10-18/h4-5,9,12H,1-3,6-8,10H2.
What are the key properties of 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 285.22 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79939288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).