2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C21H20ClN3O2 — CID 42845411

IUPAC2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=[N+]([O-])c1cccc(C2c3cccn3CCCN2Cc2ccccc2Cl)c1
InChIInChI=1S/C21H20ClN3O2/c22-19-9-2-1-6-17(19)15-24-13-5-12-23-11-4-10-20(23)21(24)16-7-3-8-18(14-16)25(26)27/h1-4,6-11,14,21H,5,12-13,15H2
InChIKeyHDSJLIXWAMVEGY-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.05
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 42845411) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID42845411
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=[N+]([O-])c1cccc(C2c3cccn3CCCN2Cc2ccccc2Cl)c1
InChIInChI=1S/C21H20ClN3O2/c22-19-9-2-1-6-17(19)15-24-13-5-12-23-11-4-10-20(23)21(24)16-7-3-8-18(14-16)25(26)27/h1-4,6-11,14,21H,5,12-13,15H2
InChIKeyHDSJLIXWAMVEGY-UHFFFAOYSA-N
XLogP5.05
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032317
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032361
2-[(2-chloro-5-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032626
2-[[(1S)-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231833
1-(3-fluorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032703
(1R)-1-(4-nitrophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231816
(1S)-2-[(3-nitrophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231914
1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036928
2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032612
1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032629
(1S)-1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232391
1-(2-chloro-5-nitrophenyl)-2-[(2-methoxy-5-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032799

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 42845411) is 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is O=[N+]([O-])c1cccc(C2c3cccn3CCCN2Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is HDSJLIXWAMVEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-19-9-2-1-6-17(19)15-24-13-5-12-23-11-4-10-20(23)21(24)16-7-3-8-18(14-16)25(26)27/h1-4,6-11,14,21H,5,12-13,15H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 381.86 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-(3-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 42845411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).