1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one

C18H18IN3O3 — CID 112840708

IUPAC1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(CNc2ccc(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18IN3O3/c19-15-6-7-16(17(10-15)22(24)25)20-11-13-3-1-4-14(9-13)12-21-8-2-5-18(21)23/h1,3-4,6-7,9-10,20H,2,5,8,11-12H2
InChIKeyXWEREWFBXRAWEU-UHFFFAOYSA-N
MW451.26 g/mol
LogP3.93
Rot. Bonds6

About 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one

1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 112840708) has the molecular formula C18H18IN3O3 and a molecular weight of 451.26 g/mol. Its IUPAC name is 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID112840708
Molecular FormulaC18H18IN3O3
Molecular Weight451.26 g/mol
Exact Mass451.04
IUPAC Name1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(CNc2ccc(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C18H18IN3O3/c19-15-6-7-16(17(10-15)22(24)25)20-11-13-3-1-4-14(9-13)12-21-8-2-5-18(21)23/h1,3-4,6-7,9-10,20H,2,5,8,11-12H2
InChIKeyXWEREWFBXRAWEU-UHFFFAOYSA-N
XLogP3.93
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 133373883
1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133436664
1-[[4-(ethylamino)-3-nitrophenyl]methyl]azepan-2-one
CID 62208003
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-one
CID 62245598
1-[3-[5-(benzylamino)-2,4-dinitroanilino]propyl]pyrrolidin-2-one
CID 11304514
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
CID 164596581
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
ethane;[3-[[2-nitro-4-(1,2-oxazolidin-2-ylmethyl)anilino]methyl]phenyl]methanol
CID 162439606
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
N-(4-chloro-3-nitrophenyl)-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55414254
1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 46405123
1-[[3-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenyl]methyl]pyrrolidin-2-one;hydroiodide
CID 110915322

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one (CID 112840708) is 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cccc(CNc2ccc(I)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is XWEREWFBXRAWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O3/c19-15-6-7-16(17(10-15)22(24)25)20-11-13-3-1-4-14(9-13)12-21-8-2-5-18(21)23/h1,3-4,6-7,9-10,20H,2,5,8,11-12H2.
What are the key properties of 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 451.26 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(4-iodo-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 112840708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).