4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine

C12H15BrN2O3 — CID 107080268

IUPAC4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine
SMILESCC1COCCN1c1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-9-8-18-5-4-14(9)11-3-2-10(7-13)6-12(11)15(16)17/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyOVQFYAOUDTZWFI-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.71
Rot. Bonds3

About 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine

4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine (PubChem CID 107080268) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine
PubChem CID107080268
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine
SMILESCC1COCCN1c1ccc(CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-9-8-18-5-4-14(9)11-3-2-10(7-13)6-12(11)15(16)17/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyOVQFYAOUDTZWFI-UHFFFAOYSA-N
XLogP2.71
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(bromomethyl)-2-nitrophenyl]-2,6-dimethylthiomorpholine
CID 107083895
1-[1-[4-(bromomethyl)-2-nitrophenyl]pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 107082885
1-[4-(chloromethyl)-2-nitrophenyl]-2,4-dimethylpiperidine
CID 62329826
N-methyl-4-[(3-methylmorpholin-4-yl)methyl]-2-nitroaniline
CID 62182937
[3-methyl-4-(3-methylmorpholin-4-yl)phenyl]methanol
CID 62121725
1-[4-(bromomethyl)-2-nitrophenyl]-3-methoxy-4-methylpiperidine
CID 107085461
[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
CID 102884547
(1R)-1-[4-(3-ethylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 63370957
N'-hydroxy-2-(3-methylmorpholin-4-yl)-5-nitrobenzenecarboximidamide
CID 76935210
4-[(3R)-3-benzylmorpholin-4-yl]-N-methyl-3-nitrobenzamide
CID 97221905
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine?
The IUPAC name of 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine (CID 107080268) is 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine?
The canonical SMILES for 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine is CC1COCCN1c1ccc(CBr)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine?
The InChIKey is OVQFYAOUDTZWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-9-8-18-5-4-14(9)11-3-2-10(7-13)6-12(11)15(16)17/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine?
4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine has a molecular weight of 315.17 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)-2-nitrophenyl]-3-methylmorpholine is sourced from PubChem (CID 107080268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).