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

C14H19N3O2 — CID 56805165

IUPAC2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=[N+]([O-])c1ccc(N2CCCN3CCCC3C2)cc1
InChIInChI=1S/C14H19N3O2/c18-17(19)13-6-4-12(5-7-13)16-10-2-9-15-8-1-3-14(15)11-16/h4-7,14H,1-3,8-11H2
InChIKeyFTCFPSMNLSGRMV-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.27
Rot. Bonds2

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

2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 56805165) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID56805165
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=[N+]([O-])c1ccc(N2CCCN3CCCC3C2)cc1
InChIInChI=1S/C14H19N3O2/c18-17(19)13-6-4-12(5-7-13)16-10-2-9-15-8-1-3-14(15)11-16/h4-7,14H,1-3,8-11H2
InChIKeyFTCFPSMNLSGRMV-UHFFFAOYSA-N
XLogP2.27
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
CID 63150848
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde
CID 55166369
1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
CID 66195237
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
ethane;[1-(4-nitrophenyl)piperidin-3-yl]methanol
CID 144806851
2-(2-fluoro-4-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 47184706
3-ethoxy-1-(4-nitrophenyl)piperidine
CID 75917775
(3S)-1-(4-nitrophenyl)piperidine-3-carbohydrazide
CID 100618626

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 56805165) is 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is O=[N+]([O-])c1ccc(N2CCCN3CCCC3C2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is FTCFPSMNLSGRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-17(19)13-6-4-12(5-7-13)16-10-2-9-15-8-1-3-14(15)11-16/h4-7,14H,1-3,8-11H2.
What are the key properties of 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 261.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 56805165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).