methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate

C14H17BrN2O5 — CID 175374876

IUPACmethyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CC(C)OC(C)C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O5/c1-8-6-16(7-9(2)22-8)13-4-10(14(18)21-3)12(17(19)20)5-11(13)15/h4-5,8-9H,6-7H2,1-3H3
InChIKeySRVRDXZQHRQVTC-UHFFFAOYSA-N
MW373.20 g/mol
LogP2.76
Rot. Bonds3

About methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate

methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate (PubChem CID 175374876) has the molecular formula C14H17BrN2O5 and a molecular weight of 373.20 g/mol. Its IUPAC name is methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
PubChem CID175374876
Molecular FormulaC14H17BrN2O5
Molecular Weight373.20 g/mol
Exact Mass372.03
IUPAC Namemethyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CC(C)OC(C)C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O5/c1-8-6-16(7-9(2)22-8)13-4-10(14(18)21-3)12(17(19)20)5-11(13)15/h4-5,8-9H,6-7H2,1-3H3
InChIKeySRVRDXZQHRQVTC-UHFFFAOYSA-N
XLogP2.76
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate 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

methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
CID 98041526
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
CID 122587405
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
methyl 5-nitro-1-(oxetan-3-yl)-2,3-dihydroindole-6-carboxylate
CID 165178718
methyl 2-bromo-5-methyl-4-nitrobenzoate
CID 131297356
(2R,6R)-2,6-dimethyl-4-(2-nitrophenyl)morpholine
CID 7210197
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-methoxy-3-nitrobenzamide
CID 71940669
dimethyl 1-[4-(2,6-dimethylmorpholin-4-yl)-3-nitrophenyl]azepine-2,3-dicarboxylate
CID 168646747
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitrobenzonitrile
CID 124863325

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate?
The IUPAC name of methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate (CID 175374876) is methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate.
What is the SMILES notation for methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate?
The canonical SMILES for methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate is COC(=O)c1cc(N2CC(C)OC(C)C2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate?
The InChIKey is SRVRDXZQHRQVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O5/c1-8-6-16(7-9(2)22-8)13-4-10(14(18)21-3)12(17(19)20)5-11(13)15/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate?
methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate has a molecular weight of 373.20 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(2,6-dimethylmorpholin-4-yl)-2-nitrobenzoate is sourced from PubChem (CID 175374876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).