methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate

C13H14BrNO5 — CID 67095182

IUPACmethyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(Br)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H14BrNO5/c1-19-12(16)13(4-6-20-7-5-13)10-3-2-9(14)8-11(10)15(17)18/h2-3,8H,4-7H2,1H3
InChIKeyRSHOHYVKYKIVTN-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.58
Rot. Bonds3

About methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate

methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate (PubChem CID 67095182) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate
PubChem CID67095182
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Namemethyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(Br)cc2[N+](=O)[O-])CCOCC1
InChIInChI=1S/C13H14BrNO5/c1-19-12(16)13(4-6-20-7-5-13)10-3-2-9(14)8-11(10)15(17)18/h2-3,8H,4-7H2,1H3
InChIKeyRSHOHYVKYKIVTN-UHFFFAOYSA-N
XLogP2.58
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate 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 1-[2-nitro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 46738657
methyl 1-(2-amino-5-bromophenyl)cyclopropane-1-carboxylate
CID 170008442
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
3-(4-bromo-2-nitrophenyl)oxetan-3-amine
CID 131359705
methyl 1-(5-bromo-2-cyanophenyl)cyclopropane-1-carboxylate
CID 155973059
methyl 4-(2,5-difluoro-3-methoxyphenyl)oxane-4-carboxylate
CID 11403422
[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
CID 106299516
methyl 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288
3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 114382157
methyl 1-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxylate
CID 59129309
[(3S)-oxolan-3-yl] 4-bromo-2-nitrobenzoate
CID 96565280
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate?
The IUPAC name of methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate (CID 67095182) is methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate.
What is the SMILES notation for methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate?
The canonical SMILES for methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate is COC(=O)C1(c2ccc(Br)cc2[N+](=O)[O-])CCOCC1.
What is the InChIKey of methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate?
The InChIKey is RSHOHYVKYKIVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-19-12(16)13(4-6-20-7-5-13)10-3-2-9(14)8-11(10)15(17)18/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate?
methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate has a molecular weight of 344.16 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromo-2-nitrophenyl)oxane-4-carboxylate is sourced from PubChem (CID 67095182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).