5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine

C13H16N2O2 — CID 171834653

IUPAC5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESCc1cc([N+](=O)[O-])ccc1C1=CCNCCC1
InChIInChI=1S/C13H16N2O2/c1-10-9-12(15(16)17)4-5-13(10)11-3-2-7-14-8-6-11/h4-6,9,14H,2-3,7-8H2,1H3
InChIKeyQFTNJVVHHMKULY-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.67
Rot. Bonds2

About 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine

5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 171834653) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine
PubChem CID171834653
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESCc1cc([N+](=O)[O-])ccc1C1=CCNCCC1
InChIInChI=1S/C13H16N2O2/c1-10-9-12(15(16)17)4-5-13(10)11-3-2-7-14-8-6-11/h4-6,9,14H,2-3,7-8H2,1H3
InChIKeyQFTNJVVHHMKULY-UHFFFAOYSA-N
XLogP2.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.67
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 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine (CID 171834653) is 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine is Cc1cc([N+](=O)[O-])ccc1C1=CCNCCC1.
What is the InChIKey of 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is QFTNJVVHHMKULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10-9-12(15(16)17)4-5-13(10)11-3-2-7-14-8-6-11/h4-6,9,14H,2-3,7-8H2,1H3.
What are the key properties of 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine?
5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 232.28 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 171834653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).