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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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).