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

C13H14BrNO5 — CID 114533678

IUPAC3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C13H14BrNO5/c1-8-13(12(16)17,4-5-20-8)7-9-2-3-10(15(18)19)6-11(9)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyXJFJIJGLWMQNRN-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.78
Rot. Bonds4

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

3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid (PubChem CID 114533678) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
PubChem CID114533678
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
SMILESCC1OCCC1(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O
InChIInChI=1S/C13H14BrNO5/c1-8-13(12(16)17,4-5-20-8)7-9-2-3-10(15(18)19)6-11(9)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)
InChIKeyXJFJIJGLWMQNRN-UHFFFAOYSA-N
XLogP2.78
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.78
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'}

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

3-[(3-fluoro-5-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533695
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533873
1-[(2-bromo-4-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 65420517
3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469883
2-(2-bromo-4-nitrophenyl)-N-[(2R,3R)-2-methyloxolan-3-yl]acetamide
CID 97249828
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
CID 65395301
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
2-(aminomethyl)-2-[(2-bromo-4-nitrophenyl)methyl]cyclohexan-1-ol
CID 65393397
4-[(2-bromo-4-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236437
1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79370444

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid (CID 114533678) is 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid is CC1OCCC1(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)O.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid?
The InChIKey is XJFJIJGLWMQNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-8-13(12(16)17,4-5-20-8)7-9-2-3-10(15(18)19)6-11(9)14/h2-3,6,8H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid?
3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid has a molecular weight of 344.16 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 114533678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).