azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine

C13H18N3O2+ — CID 7072756

IUPACazepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine
SMILESNC(c1ccc([N+](=O)[O-])cc1)=[N+]1CCCCCC1
InChIInChI=1S/C13H17N3O2/c14-13(15-9-3-1-2-4-10-15)11-5-7-12(8-6-11)16(17)18/h5-8,14H,1-4,9-10H2/p+1
InChIKeyJZHRREPFVMRCNM-UHFFFAOYSA-O
MW248.31 g/mol
LogP1.89
Rot. Bonds2

About azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine

azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine (PubChem CID 7072756) has the molecular formula C13H18N3O2+ and a molecular weight of 248.31 g/mol. Its IUPAC name is azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine.

Molecular Properties

Compound Nameazepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine
PubChem CID7072756
Molecular FormulaC13H18N3O2+
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Nameazepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine
SMILESNC(c1ccc([N+](=O)[O-])cc1)=[N+]1CCCCCC1
InChIInChI=1S/C13H17N3O2/c14-13(15-9-3-1-2-4-10-15)11-5-7-12(8-6-11)16(17)18/h5-8,14H,1-4,9-10H2/p+1
InChIKeyJZHRREPFVMRCNM-UHFFFAOYSA-O
XLogP1.89
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-nitroanilino)benzamide
CID 11265357
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
1-[(Z)-1,2-dibromo-2-(4-nitrophenyl)ethenyl]-4-nitrobenzene
CID 10387830
4-nitrobenzoate;vanadium
CID 172712620
1-nitro-4-(1,2,2-triiodoethenyl)benzene
CID 3671977
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
N-cyclododecyl-4-nitrobenzamide
CID 19168070
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
1-(4-nitrophenyl)ethylidenethiourea
CID 174528048
1-(4-nitrophenyl)ethenethiol
CID 175251308
cesium;hydride;4-nitrobenzoic acid
CID 174438488
ethane;1-(4-nitrophenyl)ethanone
CID 172597016

Frequently Asked Questions

What is the IUPAC name of azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine?
The IUPAC name of azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine (CID 7072756) is azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine.
What is the SMILES notation for azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine?
The canonical SMILES for azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine is NC(c1ccc([N+](=O)[O-])cc1)=[N+]1CCCCCC1.
What is the InChIKey of azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine?
The InChIKey is JZHRREPFVMRCNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O2/c14-13(15-9-3-1-2-4-10-15)11-5-7-12(8-6-11)16(17)18/h5-8,14H,1-4,9-10H2/p+1.
What are the key properties of azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine?
azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine has a molecular weight of 248.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-ium-1-ylidene-(4-nitrophenyl)methanamine is sourced from PubChem (CID 7072756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).