5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]

C15H20N2O2 — CID 2859426

IUPAC5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]
SMILESCC1CC2(CCCC2)NCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H20N2O2/c1-11-9-15(6-2-3-7-15)16-10-12-8-13(17(18)19)4-5-14(11)12/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3
InChIKeyCTJWWKKHMRXOJA-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.50
Rot. Bonds1

About 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]

5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane] (PubChem CID 2859426) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane].

Molecular Properties

Compound Name5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]
PubChem CID2859426
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]
SMILESCC1CC2(CCCC2)NCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C15H20N2O2/c1-11-9-15(6-2-3-7-15)16-10-12-8-13(17(18)19)4-5-14(11)12/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3
InChIKeyCTJWWKKHMRXOJA-UHFFFAOYSA-N
XLogP3.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.50
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-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]?
The IUPAC name of 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane] (CID 2859426) is 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane].
What is the SMILES notation for 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]?
The canonical SMILES for 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane] is CC1CC2(CCCC2)NCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]?
The InChIKey is CTJWWKKHMRXOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-9-15(6-2-3-7-15)16-10-12-8-13(17(18)19)4-5-14(11)12/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3.
What are the key properties of 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane]?
5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane] has a molecular weight of 260.34 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclopentane] is sourced from PubChem (CID 2859426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).