4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one

C13H12ClN3O3 — CID 136602112

IUPAC4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(-c2cc(Cl)ccc2[N+](=O)[O-])cc(=O)[nH]1
InChIInChI=1S/C13H12ClN3O3/c1-7(2)13-15-10(6-12(18)16-13)9-5-8(14)3-4-11(9)17(19)20/h3-7H,1-2H3,(H,15,16,18)
InChIKeyIQNMLAYNGFLIPZ-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.12
Rot. Bonds3

About 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one

4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136602112) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136602112
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(-c2cc(Cl)ccc2[N+](=O)[O-])cc(=O)[nH]1
InChIInChI=1S/C13H12ClN3O3/c1-7(2)13-15-10(6-12(18)16-13)9-5-8(14)3-4-11(9)17(19)20/h3-7H,1-2H3,(H,15,16,18)
InChIKeyIQNMLAYNGFLIPZ-UHFFFAOYSA-N
XLogP3.12
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.12
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'}

Analyze 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136602112) is 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(-c2cc(Cl)ccc2[N+](=O)[O-])cc(=O)[nH]1.
What is the InChIKey of 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is IQNMLAYNGFLIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7(2)13-15-10(6-12(18)16-13)9-5-8(14)3-4-11(9)17(19)20/h3-7H,1-2H3,(H,15,16,18).
What are the key properties of 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 293.71 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenyl)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136602112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).