4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate

C14H20N2O4 — CID 7439306

IUPAC4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C[NH+]2CCCCCC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C14H20N2O4/c1-20-13-9-11(8-12(14(13)17)16(18)19)10-15-6-4-2-3-5-7-15/h8-9,17H,2-7,10H2,1H3
InChIKeyWKRUPHVDOOPIGY-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.64
Rot. Bonds4

About 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate

4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate (PubChem CID 7439306) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate
PubChem CID7439306
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C[NH+]2CCCCCC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C14H20N2O4/c1-20-13-9-11(8-12(14(13)17)16(18)19)10-15-6-4-2-3-5-7-15/h8-9,17H,2-7,10H2,1H3
InChIKeyWKRUPHVDOOPIGY-UHFFFAOYSA-N
XLogP0.64
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate
CID 7445048
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
CID 7446438
4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate
CID 7378017
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
2-(azepan-1-ium-1-yl)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 8896042
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate (CID 7439306) is 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate is COc1cc(C[NH+]2CCCCCC2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate?
The InChIKey is WKRUPHVDOOPIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-20-13-9-11(8-12(14(13)17)16(18)19)10-15-6-4-2-3-5-7-15/h8-9,17H,2-7,10H2,1H3.
What are the key properties of 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate?
4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate has a molecular weight of 280.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7439306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).