(4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one

C13H15N3O3 — CID 7057053

IUPAC(4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one
SMILESCC(C)[C@]1(C)N=C(c2ccccc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C13H15N3O3/c1-8(2)13(3)12(17)14-11(15-13)9-6-4-5-7-10(9)16(18)19/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1
InChIKeyQZPSLIGHQNEJTG-ZDUSSCGKSA-N
MW261.28 g/mol
LogP1.89
Rot. Bonds3

About (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one

(4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one (PubChem CID 7057053) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one
PubChem CID7057053
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one
SMILESCC(C)[C@]1(C)N=C(c2ccccc2[N+](=O)[O-])NC1=O
InChIInChI=1S/C13H15N3O3/c1-8(2)13(3)12(17)14-11(15-13)9-6-4-5-7-10(9)16(18)19/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1
InChIKeyQZPSLIGHQNEJTG-ZDUSSCGKSA-N
XLogP1.89
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.89
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 (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one?
The IUPAC name of (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one (CID 7057053) is (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one.
What is the SMILES notation for (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one?
The canonical SMILES for (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one is CC(C)[C@]1(C)N=C(c2ccccc2[N+](=O)[O-])NC1=O.
What is the InChIKey of (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one?
The InChIKey is QZPSLIGHQNEJTG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(2)13(3)12(17)14-11(15-13)9-6-4-5-7-10(9)16(18)19/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1.
What are the key properties of (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one?
(4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one has a molecular weight of 261.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-2-(2-nitrophenyl)-4-propan-2-yl-1H-imidazol-5-one is sourced from PubChem (CID 7057053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).