1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide

C21H22BrN3O3 — CID 163409462

IUPAC1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILESCOc1ccccc1-[n+]1cc(-c2ccc([N+](=O)[O-])cc2)n2c1CCCCC2.[Br-]
InChIInChI=1S/C21H22N3O3.BrH/c1-27-20-8-5-4-7-18(20)23-15-19(22-14-6-2-3-9-21(22)23)16-10-12-17(13-11-16)24(25)26;/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3;1H/q+1;/p-1
InChIKeyHDCCYXMQKULPTQ-UHFFFAOYSA-M
MW444.33 g/mol
LogP1.08
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide

1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (PubChem CID 163409462) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
PubChem CID163409462
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide
SMILESCOc1ccccc1-[n+]1cc(-c2ccc([N+](=O)[O-])cc2)n2c1CCCCC2.[Br-]
InChIInChI=1S/C21H22N3O3.BrH/c1-27-20-8-5-4-7-18(20)23-15-19(22-14-6-2-3-9-21(22)23)16-10-12-17(13-11-16)24(25)26;/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3;1H/q+1;/p-1
InChIKeyHDCCYXMQKULPTQ-UHFFFAOYSA-M
XLogP1.08
TPSA61.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 51.08
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The IUPAC name of 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide (CID 163409462) is 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is COc1ccccc1-[n+]1cc(-c2ccc([N+](=O)[O-])cc2)n2c1CCCCC2.[Br-].
What is the InChIKey of 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
The InChIKey is HDCCYXMQKULPTQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N3O3.BrH/c1-27-20-8-5-4-7-18(20)23-15-19(22-14-6-2-3-9-21(22)23)16-10-12-17(13-11-16)24(25)26;/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide?
1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide has a molecular weight of 444.33 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-1-ium bromide is sourced from PubChem (CID 163409462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).