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

C16H22N2O2 — CID 2729790

IUPAC5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
SMILESCC1CC2(CCCCC2)NCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H22N2O2/c1-12-10-16(7-3-2-4-8-16)17-11-13-9-14(18(19)20)5-6-15(12)13/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3
InChIKeyNTQRKDJFPIIDQC-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.89
Rot. Bonds1

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

5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] (PubChem CID 2729790) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane].

Molecular Properties

Compound Name5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
PubChem CID2729790
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]
SMILESCC1CC2(CCCCC2)NCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H22N2O2/c1-12-10-16(7-3-2-4-8-16)17-11-13-9-14(18(19)20)5-6-15(12)13/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3
InChIKeyNTQRKDJFPIIDQC-UHFFFAOYSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.89
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'-cyclohexane]?
The IUPAC name of 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] (CID 2729790) is 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane].
What is the SMILES notation for 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]?
The canonical SMILES for 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] is CC1CC2(CCCCC2)NCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]?
The InChIKey is NTQRKDJFPIIDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-10-16(7-3-2-4-8-16)17-11-13-9-14(18(19)20)5-6-15(12)13/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3.
What are the key properties of 5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane]?
5-methyl-8-nitrospiro[1,2,4,5-tetrahydro-2-benzazepine-3,1'-cyclohexane] has a molecular weight of 274.36 g/mol, XLogP of 3.89, 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'-cyclohexane] is sourced from PubChem (CID 2729790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).