1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine

C14H20N2O2 — CID 151001715

IUPAC1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
SMILESCCN1CCCC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H20N2O2/c1-4-15-9-5-8-14(2,3)12-7-6-11(16(17)18)10-13(12)15/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyLUFWIWFALRVZOH-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.49
Rot. Bonds2

About 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine

1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine (PubChem CID 151001715) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine.

Molecular Properties

Compound Name1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
PubChem CID151001715
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
SMILESCCN1CCCC(C)(C)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H20N2O2/c1-4-15-9-5-8-14(2,3)12-7-6-11(16(17)18)10-13(12)15/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeyLUFWIWFALRVZOH-UHFFFAOYSA-N
XLogP3.49
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone
CID 67264132
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
1-ethyl-3,3-dimethyl-6-nitroindol-2-one
CID 69071675
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
N-(1-ethyl-5,5-dimethyl-8-nitro-2-oxo-3,4-dihydro-1-benzazepin-3-yl)acetamide
CID 67263742
2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
CID 175192935
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
CID 78916249
1-ethyl-3,3-dimethylpiperidin-2-one
CID 89133568
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine?
The IUPAC name of 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine (CID 151001715) is 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine.
What is the SMILES notation for 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine?
The canonical SMILES for 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine is CCN1CCCC(C)(C)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine?
The InChIKey is LUFWIWFALRVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-15-9-5-8-14(2,3)12-7-6-11(16(17)18)10-13(12)15/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine?
1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine has a molecular weight of 248.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine is sourced from PubChem (CID 151001715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).