2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone

C20H20BrN3O3 — CID 4750932

IUPAC2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone
SMILESO=C(CN(C1=NCCCCC1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20BrN3O3/c21-16-8-10-17(11-9-16)23(20-7-2-1-3-12-22-20)14-19(25)15-5-4-6-18(13-15)24(26)27/h4-6,8-11,13H,1-3,7,12,14H2
InChIKeyFJPRJPDRMXEKQW-UHFFFAOYSA-N
MW430.30 g/mol
LogP5.02
Rot. Bonds5

About 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone

2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone (PubChem CID 4750932) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone
PubChem CID4750932
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone
SMILESO=C(CN(C1=NCCCCC1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20BrN3O3/c21-16-8-10-17(11-9-16)23(20-7-2-1-3-12-22-20)14-19(25)15-5-4-6-18(13-15)24(26)27/h4-6,8-11,13H,1-3,7,12,14H2
InChIKeyFJPRJPDRMXEKQW-UHFFFAOYSA-N
XLogP5.02
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(3-nitrophenyl)-2-[N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone
CID 4751909
2-[4-ethyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4752982
2-[4-methoxy-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]-1-(3-nitrophenyl)ethanone
CID 4751481
1-(3-nitrophenyl)-2-[N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-3-(trifluoromethyl)anilino]ethanone
CID 4751424
2-[4-bromo-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(3-nitrophenyl)ethanone;hydrobromide
CID 45136072
1-(4-methylphenyl)-2-[3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135874
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide
CID 17259231
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone (CID 4750932) is 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone is O=C(CN(C1=NCCCCC1)c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone?
The InChIKey is FJPRJPDRMXEKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-16-8-10-17(11-9-16)23(20-7-2-1-3-12-22-20)14-19(25)15-5-4-6-18(13-15)24(26)27/h4-6,8-11,13H,1-3,7,12,14H2.
What are the key properties of 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone?
2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone has a molecular weight of 430.30 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 4750932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).