3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium

C12H17N2O2+ — CID 69140709

IUPAC3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
SMILESC[N+]1(C)CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C12H17N2O2/c1-14(2)7-5-10-3-4-12(13(15)16)9-11(10)6-8-14/h3-4,9H,5-8H2,1-2H3/q+1
InChIKeyJSPUKFCOVCQQAI-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.77
Rot. Bonds1

About 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium

3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium (PubChem CID 69140709) has the molecular formula C12H17N2O2+ and a molecular weight of 221.28 g/mol. Its IUPAC name is 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium.

Molecular Properties

Compound Name3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
PubChem CID69140709
Molecular FormulaC12H17N2O2+
Molecular Weight221.28 g/mol
Exact Mass221.13
IUPAC Name3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
SMILESC[N+]1(C)CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C12H17N2O2/c1-14(2)7-5-10-3-4-12(13(15)16)9-11(10)6-8-14/h3-4,9H,5-8H2,1-2H3/q+1
InChIKeyJSPUKFCOVCQQAI-UHFFFAOYSA-N
XLogP1.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium with MolForge

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Related Compounds

3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
CID 177384044
CID 177384044
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
2-methyl-5-nitro-1,3-dihydroinden-2-ol
CID 58734212
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium?
The IUPAC name of 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium (CID 69140709) is 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium.
What is the SMILES notation for 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium?
The canonical SMILES for 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium is C[N+]1(C)CCc2ccc([N+](=O)[O-])cc2CC1.
What is the InChIKey of 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium?
The InChIKey is JSPUKFCOVCQQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O2/c1-14(2)7-5-10-3-4-12(13(15)16)9-11(10)6-8-14/h3-4,9H,5-8H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium?
3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium has a molecular weight of 221.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium is sourced from PubChem (CID 69140709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).