7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine

C18H19N3O5 — CID 19872056

IUPAC7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1ccc(OCCN2CCc3ccc([N+](=O)[O-])cc3CC2)cc1
InChIInChI=1S/C18H19N3O5/c22-20(23)16-3-5-18(6-4-16)26-12-11-19-9-7-14-1-2-17(21(24)25)13-15(14)8-10-19/h1-6,13H,7-12H2
InChIKeyDJXPMFQHJADFSC-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.98
Rot. Bonds6

About 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine

7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 19872056) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID19872056
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1ccc(OCCN2CCc3ccc([N+](=O)[O-])cc3CC2)cc1
InChIInChI=1S/C18H19N3O5/c22-20(23)16-3-5-18(6-4-16)26-12-11-19-9-7-14-1-2-17(21(24)25)13-15(14)8-10-19/h1-6,13H,7-12H2
InChIKeyDJXPMFQHJADFSC-UHFFFAOYSA-N
XLogP2.98
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
1-[3-(4-nitrophenoxy)propyl]piperidin-4-one
CID 46203824
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-nitrophenyl)piperazine
CID 13059006
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
1-[3-(4-nitrophenoxy)propyl]piperazine
CID 2944313
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
4-[(4-methylphenyl)methyl]-1-[2-(4-nitrophenoxy)ethyl]piperidine
CID 23294237
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446

Frequently Asked Questions

What is the IUPAC name of 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 19872056) is 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine is O=[N+]([O-])c1ccc(OCCN2CCc3ccc([N+](=O)[O-])cc3CC2)cc1.
What is the InChIKey of 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is DJXPMFQHJADFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-20(23)16-3-5-18(6-4-16)26-12-11-19-9-7-14-1-2-17(21(24)25)13-15(14)8-10-19/h1-6,13H,7-12H2.
What are the key properties of 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 357.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-[2-(4-nitrophenoxy)ethyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 19872056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).