(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C18H15N3O6 — CID 30209257

IUPAC(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C18H15N3O6/c22-16-9-19-18(24)20(16)10-12-5-1-3-7-14(12)17(23)27-11-13-6-2-4-8-15(13)21(25)26/h1-8H,9-11H2,(H,19,24)
InChIKeyOLVHVWUZGPQNDQ-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.00
Rot. Bonds6

About (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 30209257) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID30209257
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1CN1C(=O)CNC1=O
InChIInChI=1S/C18H15N3O6/c22-16-9-19-18(24)20(16)10-12-5-1-3-7-14(12)17(23)27-11-13-6-2-4-8-15(13)21(25)26/h1-8H,9-11H2,(H,19,24)
InChIKeyOLVHVWUZGPQNDQ-UHFFFAOYSA-N
XLogP2.00
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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

[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24604382
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 71885906
(2-oxo-2-piperidin-1-ylethyl) 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 18133845
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 24669491
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
oxolan-2-ylmethyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 51075280
(1-butyltetrazol-5-yl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30910565
ethyl 2-[[2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 38400795
3-[[2-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 18135535
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl carbamate
CID 21490181

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 30209257) is (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is O=C(OCc1ccccc1[N+](=O)[O-])c1ccccc1CN1C(=O)CNC1=O.
What is the InChIKey of (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is OLVHVWUZGPQNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-16-9-19-18(24)20(16)10-12-5-1-3-7-14(12)17(23)27-11-13-6-2-4-8-15(13)21(25)26/h1-8H,9-11H2,(H,19,24).
What are the key properties of (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
(2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 369.33 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 30209257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).