1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one

C14H15N5O3 — CID 10662023

IUPAC1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one
SMILESCc1[nH]cnc1CN1CCN(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H15N5O3/c1-10-13(16-9-15-10)8-17-5-6-18(14(17)20)11-3-2-4-12(7-11)19(21)22/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)
InChIKeyVBVJQCRCYQVAKH-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.07
Rot. Bonds4

About 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one

1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one (PubChem CID 10662023) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one
PubChem CID10662023
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one
SMILESCc1[nH]cnc1CN1CCN(c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C14H15N5O3/c1-10-13(16-9-15-10)8-17-5-6-18(14(17)20)11-3-2-4-12(7-11)19(21)22/h2-4,7,9H,5-6,8H2,1H3,(H,15,16)
InChIKeyVBVJQCRCYQVAKH-UHFFFAOYSA-N
XLogP2.07
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one?
The IUPAC name of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one (CID 10662023) is 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one.
What is the SMILES notation for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one?
The canonical SMILES for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one is Cc1[nH]cnc1CN1CCN(c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one?
The InChIKey is VBVJQCRCYQVAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-10-13(16-9-15-10)8-17-5-6-18(14(17)20)11-3-2-4-12(7-11)19(21)22/h2-4,7,9H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one?
1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one has a molecular weight of 301.31 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-nitrophenyl)imidazolidin-2-one is sourced from PubChem (CID 10662023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).