1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C16H15BrO4 — CID 174889468

IUPAC1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2ccccc2CBr)C=C1
InChIInChI=1S/C16H15BrO4/c1-10-6-7-16(15(20)21,8-12(10)14(18)19)13-5-3-2-4-11(13)9-17/h2-7H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyKFILXUGIGWCBBA-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.26
Rot. Bonds4

About 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174889468) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174889468
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)CC(C(=O)O)(c2ccccc2CBr)C=C1
InChIInChI=1S/C16H15BrO4/c1-10-6-7-16(15(20)21,8-12(10)14(18)19)13-5-3-2-4-11(13)9-17/h2-7H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyKFILXUGIGWCBBA-UHFFFAOYSA-N
XLogP3.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174889468) is 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1=C(C(=O)O)CC(C(=O)O)(c2ccccc2CBr)C=C1.
What is the InChIKey of 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is KFILXUGIGWCBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-10-6-7-16(15(20)21,8-12(10)14(18)19)13-5-3-2-4-11(13)9-17/h2-7H,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 351.20 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)phenyl]-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174889468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).