5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

C14H17N3O4 — CID 2807526

IUPAC5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESCC(C)CC1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H17N3O4/c1-9(2)7-12-13(18)16(14(19)15-12)8-10-3-5-11(6-4-10)17(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,19)
InChIKeyPEOWQRXVVQLZCK-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.06
Rot. Bonds5

About 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 2807526) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
PubChem CID2807526
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESCC(C)CC1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H17N3O4/c1-9(2)7-12-13(18)16(14(19)15-12)8-10-3-5-11(6-4-10)17(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,19)
InChIKeyPEOWQRXVVQLZCK-UHFFFAOYSA-N
XLogP2.06
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (CID 2807526) is 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is CC(C)CC1NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is PEOWQRXVVQLZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(2)7-12-13(18)16(14(19)15-12)8-10-3-5-11(6-4-10)17(20)21/h3-6,9,12H,7-8H2,1-2H3,(H,15,19).
What are the key properties of 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 291.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2807526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).