[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone

C21H21N3O3 — CID 75390360

IUPAC[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESC#CCC(Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-2-8-19(16-9-4-3-5-10-16)22-17-11-12-20(24(26)27)18(15-17)21(25)23-13-6-7-14-23/h1,3-5,9-12,15,19,22H,6-8,13-14H2
InChIKeyJPONJJYNXYFTBZ-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.01
Rot. Bonds6

About [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone

[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 75390360) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID75390360
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESC#CCC(Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C21H21N3O3/c1-2-8-19(16-9-4-3-5-10-16)22-17-11-12-20(24(26)27)18(15-17)21(25)23-13-6-7-14-23/h1,3-5,9-12,15,19,22H,6-8,13-14H2
InChIKeyJPONJJYNXYFTBZ-UHFFFAOYSA-N
XLogP4.01
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.01
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'}, {'alert_name': 'triple_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
[5-[1-(3-bromophenyl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 60527157
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122058639
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133351466
[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 133439744
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
[5-[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883877
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125

Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 75390360) is [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone is C#CCC(Nc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1)c1ccccc1.
What is the InChIKey of [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is JPONJJYNXYFTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-8-19(16-9-4-3-5-10-16)22-17-11-12-20(24(26)27)18(15-17)21(25)23-13-6-7-14-23/h1,3-5,9-12,15,19,22H,6-8,13-14H2.
What are the key properties of [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone?
[2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 363.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-5-(1-phenylbut-3-ynylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 75390360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).