4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine

C12H15BrN2O3 — CID 61428106

IUPAC4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-12(2)8-18-6-5-14(12)10-4-3-9(13)7-11(10)15(16)17/h3-4,7H,5-6,8H2,1-2H3
InChIKeyBPZGTHXLXSTMDY-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.97
Rot. Bonds2

About 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine

4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine (PubChem CID 61428106) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine.

Molecular Properties

Compound Name4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine
PubChem CID61428106
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine
SMILESCC1(C)COCCN1c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-12(2)8-18-6-5-14(12)10-4-3-9(13)7-11(10)15(16)17/h3-4,7H,5-6,8H2,1-2H3
InChIKeyBPZGTHXLXSTMDY-UHFFFAOYSA-N
XLogP2.97
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.97
H-Bond Donors ≤ 50
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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Related Compounds

5-bromo-2-(3,3-dimethylmorpholin-4-yl)benzoic acid
CID 114895703
4-(4-bromo-2-nitrophenyl)-3,3-dimethylpiperazin-2-one
CID 63600740
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
1-(4-bromo-2-nitrophenyl)-6,6-dimethyl-1,3-diazinan-2-one
CID 171846451
1-[5-(3,3-dimethylmorpholin-4-yl)-2-nitrophenyl]ethanone
CID 104613551
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-(4-bromo-2-nitrophenyl)-3-methoxy-3-methylpiperidine
CID 107394456
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
4-(3-fluoro-5-nitrophenyl)-3,3-dimethylmorpholine
CID 80753340

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine?
The IUPAC name of 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine (CID 61428106) is 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine.
What is the SMILES notation for 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine?
The canonical SMILES for 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine is CC1(C)COCCN1c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine?
The InChIKey is BPZGTHXLXSTMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2)8-18-6-5-14(12)10-4-3-9(13)7-11(10)15(16)17/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine?
4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine has a molecular weight of 315.17 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-nitrophenyl)-3,3-dimethylmorpholine is sourced from PubChem (CID 61428106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).