4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline

C22H22N5O4P — CID 163585874

IUPAC4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline
SMILESNc1ccc(C2CCC(c3ccc(N)c([N+](=O)[O-])c3)N2c2ccc(P)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N5O4P/c23-17-7-1-13(11-21(17)26(28)29)19-9-10-20(25(19)15-3-5-16(32)6-4-15)14-2-8-18(24)22(12-14)27(30)31/h1-8,11-12,19-20H,9-10,23-24,32H2
InChIKeyGLKPBAQMHMRNGG-UHFFFAOYSA-N
MW451.42 g/mol
LogP4.25
Rot. Bonds5

About 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline

4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline (PubChem CID 163585874) has the molecular formula C22H22N5O4P and a molecular weight of 451.42 g/mol. Its IUPAC name is 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline
PubChem CID163585874
Molecular FormulaC22H22N5O4P
Molecular Weight451.42 g/mol
Exact Mass451.14
IUPAC Name4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline
SMILESNc1ccc(C2CCC(c3ccc(N)c([N+](=O)[O-])c3)N2c2ccc(P)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H22N5O4P/c23-17-7-1-13(11-21(17)26(28)29)19-9-10-20(25(19)15-3-5-16(32)6-4-15)14-2-8-18(24)22(12-14)27(30)31/h1-8,11-12,19-20H,9-10,23-24,32H2
InChIKeyGLKPBAQMHMRNGG-UHFFFAOYSA-N
XLogP4.25
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(4-cyclohexylphenyl)pyrrolidine
CID 58226650
4-[1-(4-cyclohexylphenyl)pyrrolidin-2-yl]-2-nitroaniline
CID 126707408
(2R,5R)-1-(4-chloro-3-fluorophenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
CID 87083229
2-nitro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518857
(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)-1-(3,4-difluorophenyl)pyrrolidine
CID 87082924
2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine
CID 67236981
(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539647
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724
4-amino-3-nitrobenzenethiol
CID 11423822
1-[4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-methylphenyl]piperidine
CID 87082807
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline?
The IUPAC name of 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline (CID 163585874) is 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline.
What is the SMILES notation for 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline?
The canonical SMILES for 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline is Nc1ccc(C2CCC(c3ccc(N)c([N+](=O)[O-])c3)N2c2ccc(P)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline?
The InChIKey is GLKPBAQMHMRNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N5O4P/c23-17-7-1-13(11-21(17)26(28)29)19-9-10-20(25(19)15-3-5-16(32)6-4-15)14-2-8-18(24)22(12-14)27(30)31/h1-8,11-12,19-20H,9-10,23-24,32H2.
What are the key properties of 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline?
4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline has a molecular weight of 451.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-3-nitrophenyl)-1-(4-phosphanylphenyl)pyrrolidin-2-yl]-2-nitroaniline is sourced from PubChem (CID 163585874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).