8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine

C10H12N2O2 — CID 69482985

IUPAC8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine
SMILESO=[N+]([O-])C1C=CC2=CCNCCC2=C1
InChIInChI=1S/C10H12N2O2/c13-12(14)10-2-1-8-3-5-11-6-4-9(8)7-10/h1-3,7,10-11H,4-6H2
InChIKeyKMXHYTRDSLTYQW-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.05
Rot. Bonds1

About 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine

8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine (PubChem CID 69482985) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine
PubChem CID69482985
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine
SMILESO=[N+]([O-])C1C=CC2=CCNCCC2=C1
InChIInChI=1S/C10H12N2O2/c13-12(14)10-2-1-8-3-5-11-6-4-9(8)7-10/h1-3,7,10-11H,4-6H2
InChIKeyKMXHYTRDSLTYQW-UHFFFAOYSA-N
XLogP1.05
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
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 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine?
The IUPAC name of 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine (CID 69482985) is 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine is O=[N+]([O-])C1C=CC2=CCNCCC2=C1.
What is the InChIKey of 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine?
The InChIKey is KMXHYTRDSLTYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c13-12(14)10-2-1-8-3-5-11-6-4-9(8)7-10/h1-3,7,10-11H,4-6H2.
What are the key properties of 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine?
8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine has a molecular weight of 192.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-2,3,4,8-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 69482985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).