1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one

C12H14BrN3O3 — CID 171846451

IUPAC1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one
SMILESCC1(C)CCNC(=O)N1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O3/c1-12(2)5-6-14-11(17)15(12)9-4-3-8(13)7-10(9)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,17)
InChIKeyHRQKIRNVRGWZOW-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.06
Rot. Bonds2

About 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one

1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one (PubChem CID 171846451) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one
PubChem CID171846451
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one
SMILESCC1(C)CCNC(=O)N1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O3/c1-12(2)5-6-14-11(17)15(12)9-4-3-8(13)7-10(9)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,17)
InChIKeyHRQKIRNVRGWZOW-UHFFFAOYSA-N
XLogP3.06
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 63600740
4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine
CID 61428106
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
(1S,2R,6S,7R)-4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7128200
4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2844229
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
CID 107394456
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945
(1R,2S,6S,7S)-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880182
(3aR,4S,7S,7aR)-2-(4-bromo-2-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068081

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one (CID 171846451) is 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one is CC1(C)CCNC(=O)N1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one?
The InChIKey is HRQKIRNVRGWZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-12(2)5-6-14-11(17)15(12)9-4-3-8(13)7-10(9)16(18)19/h3-4,7H,5-6H2,1-2H3,(H,14,17).
What are the key properties of 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one?
1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one has a molecular weight of 328.17 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 171846451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).