[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C19H20BrN3O3 — CID 60527157

IUPAC[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCC(Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)c1cccc(Br)c1
InChIInChI=1S/C19H20BrN3O3/c1-13(14-5-4-6-15(20)11-14)21-16-7-8-18(23(25)26)17(12-16)19(24)22-9-2-3-10-22/h4-8,11-13,21H,2-3,9-10H2,1H3
InChIKeyFSRHUHCOJOVNMT-UHFFFAOYSA-N
MW418.29 g/mol
LogP4.77
Rot. Bonds5

About [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 60527157) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID60527157
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCC(Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)c1cccc(Br)c1
InChIInChI=1S/C19H20BrN3O3/c1-13(14-5-4-6-15(20)11-14)21-16-7-8-18(23(25)26)17(12-16)19(24)22-9-2-3-10-22/h4-8,11-13,21H,2-3,9-10H2,1H3
InChIKeyFSRHUHCOJOVNMT-UHFFFAOYSA-N
XLogP4.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 54.77
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'}

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Related Compounds

(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 75390360
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
CID 43715457
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
[5-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133361775

Frequently Asked Questions

What is the IUPAC name of [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 60527157) is [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is CC(Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)c1cccc(Br)c1.
What is the InChIKey of [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is FSRHUHCOJOVNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-13(14-5-4-6-15(20)11-14)21-16-7-8-18(23(25)26)17(12-16)19(24)22-9-2-3-10-22/h4-8,11-13,21H,2-3,9-10H2,1H3.
What are the key properties of [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 418.29 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 60527157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).