3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid

C12H12BrNO5 — CID 114382157

IUPAC3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C12H12BrNO5/c13-9-2-1-8(10(5-9)14(17)18)6-12(11(15)16)3-4-19-7-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyZXBMQNCDJMCLAF-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.39
Rot. Bonds4

About 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid

3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid (PubChem CID 114382157) has the molecular formula C12H12BrNO5 and a molecular weight of 330.13 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
PubChem CID114382157
Molecular FormulaC12H12BrNO5
Molecular Weight330.13 g/mol
Exact Mass328.99
IUPAC Name3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CCOC1
InChIInChI=1S/C12H12BrNO5/c13-9-2-1-8(10(5-9)14(17)18)6-12(11(15)16)3-4-19-7-12/h1-2,5H,3-4,6-7H2,(H,15,16)
InChIKeyZXBMQNCDJMCLAF-UHFFFAOYSA-N
XLogP2.39
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.39
H-Bond Donors ≤ 51
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

1-[(4-bromo-2-nitrophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114382153
3-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800
3-[(2-chloro-6-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 63746505
3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740778
3-[(4-chloro-2-fluorophenyl)methyl]oxolane-3-carboxylic acid
CID 114851096
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
CID 62905588
3-[(5-bromo-2-methoxyphenyl)methyl]oxane-3-carboxylic acid
CID 63014707
3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62740971
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
CID 106798641
4-[(5-bromo-2-methoxyphenyl)methyl]oxane-4-carboxylic acid
CID 62906299
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
[1-[(4-bromo-2-nitrophenyl)methyl]cyclohexyl]methanamine
CID 114382765

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid (CID 114382157) is 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid is O=C(O)C1(Cc2ccc(Br)cc2[N+](=O)[O-])CCOC1.
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid?
The InChIKey is ZXBMQNCDJMCLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO5/c13-9-2-1-8(10(5-9)14(17)18)6-12(11(15)16)3-4-19-7-12/h1-2,5H,3-4,6-7H2,(H,15,16).
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid?
3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid has a molecular weight of 330.13 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 114382157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).