6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine

C11H13ClN2O2 — CID 23462894

IUPAC6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccc([N+](=O)[O-])c(Cl)c2CC1
InChIInChI=1S/C11H13ClN2O2/c1-13-6-4-8-2-3-10(14(15)16)11(12)9(8)5-7-13/h2-3H,4-7H2,1H3
InChIKeyROKNURNBPSXKMO-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.28
Rot. Bonds1

About 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine

6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 23462894) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID23462894
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2ccc([N+](=O)[O-])c(Cl)c2CC1
InChIInChI=1S/C11H13ClN2O2/c1-13-6-4-8-2-3-10(14(15)16)11(12)9(8)5-7-13/h2-3H,4-7H2,1H3
InChIKeyROKNURNBPSXKMO-UHFFFAOYSA-N
XLogP2.28
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.28
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 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine (CID 23462894) is 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2ccc([N+](=O)[O-])c(Cl)c2CC1.
What is the InChIKey of 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is ROKNURNBPSXKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-13-6-4-8-2-3-10(14(15)16)11(12)9(8)5-7-13/h2-3H,4-7H2,1H3.
What are the key properties of 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine?
6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 240.69 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 23462894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).