7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine

C10H12N2O2 — CID 91017574

IUPAC7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESO=[N+]([O-])c1ccc2c(c1)CCCNC2
InChIInChI=1S/C10H12N2O2/c13-12(14)10-4-3-9-7-11-5-1-2-8(9)6-10/h3-4,6,11H,1-2,5,7H2
InChIKeyXJTKGPAZLXVVRS-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.63
Rot. Bonds1

About 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine

7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 91017574) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID91017574
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESO=[N+]([O-])c1ccc2c(c1)CCCNC2
InChIInChI=1S/C10H12N2O2/c13-12(14)10-4-3-9-7-11-5-1-2-8(9)6-10/h3-4,6,11H,1-2,5,7H2
InChIKeyXJTKGPAZLXVVRS-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
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 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 91017574) is 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine is O=[N+]([O-])c1ccc2c(c1)CCCNC2.
What is the InChIKey of 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is XJTKGPAZLXVVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c13-12(14)10-4-3-9-7-11-5-1-2-8(9)6-10/h3-4,6,11H,1-2,5,7H2.
What are the key properties of 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine?
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 192.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 91017574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).